[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid

C136H191Cl3F3N35O22S6 — CID 160850106

IUPAC[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid
SMILESC=S(C)(=O)Nc1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)n1.CC(C)OC1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)C[C@@H]3C)ccc2Cl)CC1.CS(=O)(=O)Nc1ccn(C(=O)N2CCC(OCc3ccc(N4CCC(F)CC4)c(Cl)c3)CC2)n1.C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.Cc1ccc(CN(CC(=O)O)C2(C)CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)c(N2CCCC2)c1.Cc1ncc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C)cc1N1CCC(F)CC1
InChIInChI=1S/C25H37ClN6O4S.C25H36N6O5S.C22H29ClFN5O4S.C22H32FN7O3S.C21H29ClFN7O3S.C21H28N4O3S/c1-18(2)36-21-7-10-29(11-8-21)23-15-20(5-6-22(23)26)17-30-13-14-31(16-19(30)3)25(33)32-12-9-24(27-32)28-37(4,34)35;1-19-6-7-20(21(16-19)28-11-4-5-12-28)17-30(18-23(32)33)25(2)9-14-29(15-10-25)24(34)31-13-8-22(26-31)27-37(3,35)36;1-34(31,32)26-21-8-13-29(25-21)22(30)28-11-6-18(7-12-28)33-15-16-2-3-20(19(23)14-16)27-9-4-17(24)5-10-27;1-16-14-29(22(31)30-9-6-21(25-30)26-34(3,32)33)11-10-28(16)15-18-12-20(17(2)24-13-18)27-7-4-19(23)5-8-27;1-15-13-29(21(31)30-8-5-19(25-30)26-34(2,32)33)10-9-28(15)14-16-11-18(20(22)24-12-16)27-6-3-17(23)4-7-27;1-15-5-4-6-16(9-15)14-28-19-10-17-12-24(13-18(17)11-19)21(26)25-8-7-20(22-25)23-29(2,3)27/h5-6,9,12,15,18-19,21H,7-8,10-11,13-14,16-17H2,1-4H3,(H,27,28);6-8,13,16H,4-5,9-12,14-15,17-18H2,1-3H3,(H,26,27)(H,32,33);2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H,25,26);6,9,12-13,16,19H,4-5,7-8,10-11,14-15H2,1-3H3,(H,25,26);5,8,11-12,15,17H,3-4,6-7,9-10,13-14H2,1-2H3,(H,25,26);4-9,17-19H,2,10-14H2,1,3H3,(H,22,23,27)/t19-;;;16-;15-;17-,18+,19?,29?/m0..00./s1
InChIKeySJDNWUJMMNKIDJ-VLPHVZQPSA-N
MW3024.00 g/mol
LogP16.79
Rot. Bonds36

About [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid

[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid (PubChem CID 160850106) has the molecular formula C136H191Cl3F3N35O22S6 and a molecular weight of 3024.00 g/mol. Its IUPAC name is [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid
PubChem CID160850106
Molecular FormulaC136H191Cl3F3N35O22S6
Molecular Weight3024.00 g/mol
Exact Mass3020.22
IUPAC Name[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid
SMILESC=S(C)(=O)Nc1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)n1.CC(C)OC1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)C[C@@H]3C)ccc2Cl)CC1.CS(=O)(=O)Nc1ccn(C(=O)N2CCC(OCc3ccc(N4CCC(F)CC4)c(Cl)c3)CC2)n1.C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.Cc1ccc(CN(CC(=O)O)C2(C)CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)c(N2CCCC2)c1.Cc1ncc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C)cc1N1CCC(F)CC1
InChIInChI=1S/C25H37ClN6O4S.C25H36N6O5S.C22H29ClFN5O4S.C22H32FN7O3S.C21H29ClFN7O3S.C21H28N4O3S/c1-18(2)36-21-7-10-29(11-8-21)23-15-20(5-6-22(23)26)17-30-13-14-31(16-19(30)3)25(33)32-12-9-24(27-32)28-37(4,34)35;1-19-6-7-20(21(16-19)28-11-4-5-12-28)17-30(18-23(32)33)25(2)9-14-29(15-10-25)24(34)31-13-8-22(26-31)27-37(3,35)36;1-34(31,32)26-21-8-13-29(25-21)22(30)28-11-6-18(7-12-28)33-15-16-2-3-20(19(23)14-16)27-9-4-17(24)5-10-27;1-16-14-29(22(31)30-9-6-21(25-30)26-34(3,32)33)11-10-28(16)15-18-12-20(17(2)24-13-18)27-7-4-19(23)5-8-27;1-15-13-29(21(31)30-8-5-19(25-30)26-34(2,32)33)10-9-28(15)14-16-11-18(20(22)24-12-16)27-6-3-17(23)4-7-27;1-15-5-4-6-16(9-15)14-28-19-10-17-12-24(13-18(17)11-19)21(26)25-8-7-20(22-25)23-29(2,3)27/h5-6,9,12,15,18-19,21H,7-8,10-11,13-14,16-17H2,1-4H3,(H,27,28);6-8,13,16H,4-5,9-12,14-15,17-18H2,1-3H3,(H,26,27)(H,32,33);2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H,25,26);6,9,12-13,16,19H,4-5,7-8,10-11,14-15H2,1-3H3,(H,25,26);5,8,11-12,15,17H,3-4,6-7,9-10,13-14H2,1-2H3,(H,25,26);4-9,17-19H,2,10-14H2,1,3H3,(H,22,23,27)/t19-;;;16-;15-;17-,18+,19?,29?/m0..00./s1
InChIKeySJDNWUJMMNKIDJ-VLPHVZQPSA-N
XLogP16.79
TPSA608.66 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds36
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003024.00
LogP ≤ 516.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
N-[1-[1-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[1-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3R)-4-[[4-chloro-3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;[(2S)-2-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 159419019
N-[1-[(2R)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(2S)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3R)-4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 159305679
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517661
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483088
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142482945
N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 145315689
N-[1-[1-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413412
N-[1-[1-[(3-chlorophenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413351

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid?
The IUPAC name of [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid (CID 160850106) is [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid?
The canonical SMILES for [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid is C=S(C)(=O)Nc1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)n1.CC(C)OC1CCN(c2cc(CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)C[C@@H]3C)ccc2Cl)CC1.CS(=O)(=O)Nc1ccn(C(=O)N2CCC(OCc3ccc(N4CCC(F)CC4)c(Cl)c3)CC2)n1.C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.Cc1ccc(CN(CC(=O)O)C2(C)CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)c(N2CCCC2)c1.Cc1ncc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C)cc1N1CCC(F)CC1.
What is the InChIKey of [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid?
The InChIKey is SJDNWUJMMNKIDJ-VLPHVZQPSA-N. The full InChI is InChI=1S/C25H37ClN6O4S.C25H36N6O5S.C22H29ClFN5O4S.C22H32FN7O3S.C21H29ClFN7O3S.C21H28N4O3S/c1-18(2)36-21-7-10-29(11-8-21)23-15-20(5-6-22(23)26)17-30-13-14-31(16-19(30)3)25(33)32-12-9-24(27-32)28-37(4,34)35;1-19-6-7-20(21(16-19)28-11-4-5-12-28)17-30(18-23(32)33)25(2)9-14-29(15-10-25)24(34)31-13-8-22(26-31)27-37(3,35)36;1-34(31,32)26-21-8-13-29(25-21)22(30)28-11-6-18(7-12-28)33-15-16-2-3-20(19(23)14-16)27-9-4-17(24)5-10-27;1-16-14-29(22(31)30-9-6-21(25-30)26-34(3,32)33)11-10-28(16)15-18-12-20(17(2)24-13-18)27-7-4-19(23)5-8-27;1-15-13-29(21(31)30-8-5-19(25-30)26-34(2,32)33)10-9-28(15)14-16-11-18(20(22)24-12-16)27-6-3-17(23)4-7-27;1-15-5-4-6-16(9-15)14-28-19-10-17-12-24(13-18(17)11-19)21(26)25-8-7-20(22-25)23-29(2,3)27/h5-6,9,12,15,18-19,21H,7-8,10-11,13-14,16-17H2,1-4H3,(H,27,28);6-8,13,16H,4-5,9-12,14-15,17-18H2,1-3H3,(H,26,27)(H,32,33);2-3,8,13-14,17-18H,4-7,9-12,15H2,1H3,(H,25,26);6,9,12-13,16,19H,4-5,7-8,10-11,14-15H2,1-3H3,(H,25,26);5,8,11-12,15,17H,3-4,6-7,9-10,13-14H2,1-2H3,(H,25,26);4-9,17-19H,2,10-14H2,1,3H3,(H,22,23,27)/t19-;;;16-;15-;17-,18+,19?,29?/m0..00./s1.
What are the key properties of [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid?
[(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid has a molecular weight of 3024.00 g/mol, XLogP of 16.79, 36 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;N-[1-[4-[[3-chloro-4-(4-fluoropiperidin-1-yl)phenyl]methoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[4-chloro-3-(4-propan-2-yloxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;N-[1-[(3S)-4-[[5-(4-fluoropiperidin-1-yl)-6-methyl-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2-[[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 160850106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).