[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone

C138H179Cl4F12N33O12S6 — CID 158194331

IUPAC[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
SMILESC=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2ccc(N4CCCC4)cc2C(F)(F)F)C3)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5CCCC5)cc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C26H35F3N6O2S.2C25H33F3N6O2S.C21H25ClF3N5O2S.C21H28ClN5O2S.C20H25Cl2N5O2S/c1-32(14-18-6-7-22(33-8-4-5-9-33)12-24(18)26(27,28)29)23-10-19-15-34(16-20(19)11-23)25(36)35-17-21(13-30-35)31-38(2,3)37;1-37(2,36)30-20-14-29-34(16-20)23(35)33-11-7-24(8-12-33)17-31(18-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-37(2,36)30-20-14-29-34(16-20)23(35)33-12-8-24(18-33)7-11-31(17-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-33(2,32)27-17-10-26-30(12-17)19(31)29-8-6-20(14-29)5-7-28(13-20)11-15-9-16(22)3-4-18(15)21(23,24)25;1-16-8-17(10-18(22)9-16)12-25-6-4-21(14-25)5-7-26(15-21)20(28)27-13-19(11-23-27)24-30(2,3)29;1-30(2,29)24-16-10-23-27(12-16)19(28)26-8-6-20(14-26)5-7-25(13-20)11-15-3-4-17(21)18(22)9-15/h6-7,12-13,17,19-20,23H,2,4-5,8-11,14-16H2,1,3H3,(H,31,37);2*5-6,13-14,16H,1,3-4,7-12,15,17-18H2,2H3,(H,30,36);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,27,32);8-11,13H,2,4-7,12,14-15H2,1,3H3,(H,24,29);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,24,29)/t19-,20+,23?,38?;;;;;
InChIKeyGADQSHDTNDOQEU-SMCHUABCSA-N
MW3054.36 g/mol
LogP21.78
Rot. Bonds28

About [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone

[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone (PubChem CID 158194331) has the molecular formula C138H179Cl4F12N33O12S6 and a molecular weight of 3054.36 g/mol. Its IUPAC name is [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
PubChem CID158194331
Molecular FormulaC138H179Cl4F12N33O12S6
Molecular Weight3054.36 g/mol
Exact Mass3050.13
IUPAC Name[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
SMILESC=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2ccc(N4CCCC4)cc2C(F)(F)F)C3)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5CCCC5)cc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C26H35F3N6O2S.2C25H33F3N6O2S.C21H25ClF3N5O2S.C21H28ClN5O2S.C20H25Cl2N5O2S/c1-32(14-18-6-7-22(33-8-4-5-9-33)12-24(18)26(27,28)29)23-10-19-15-34(16-20(19)11-23)25(36)35-17-21(13-30-35)31-38(2,3)37;1-37(2,36)30-20-14-29-34(16-20)23(35)33-11-7-24(8-12-33)17-31(18-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-37(2,36)30-20-14-29-34(16-20)23(35)33-12-8-24(18-33)7-11-31(17-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-33(2,32)27-17-10-26-30(12-17)19(31)29-8-6-20(14-29)5-7-28(13-20)11-15-9-16(22)3-4-18(15)21(23,24)25;1-16-8-17(10-18(22)9-16)12-25-6-4-21(14-25)5-7-26(15-21)20(28)27-13-19(11-23-27)24-30(2,3)29;1-30(2,29)24-16-10-23-27(12-16)19(28)26-8-6-20(14-26)5-7-25(13-20)11-15-3-4-17(21)18(22)9-15/h6-7,12-13,17,19-20,23H,2,4-5,8-11,14-16H2,1,3H3,(H,31,37);2*5-6,13-14,16H,1,3-4,7-12,15,17-18H2,2H3,(H,30,36);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,27,32);8-11,13H,2,4-7,12,14-15H2,1,3H3,(H,24,29);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,24,29)/t19-,20+,23?,38?;;;;;
InChIKeyGADQSHDTNDOQEU-SMCHUABCSA-N
XLogP21.78
TPSA432.54 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003054.36
LogP ≤ 521.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-5-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]pyrazol-1-yl]methanone;[2-[(5-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]pyrazol-1-yl]methanone;[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]pyrazol-1-yl]-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 158568297

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone (CID 158194331) is [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone is C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2ccc(N4CCCC4)cc2C(F)(F)F)C3)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)C3)C2)c1.C=S(C)(=O)Nc1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5CCCC5)cc4C(F)(F)F)C[C@H]3C2)c1.
What is the InChIKey of [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is GADQSHDTNDOQEU-SMCHUABCSA-N. The full InChI is InChI=1S/C26H35F3N6O2S.2C25H33F3N6O2S.C21H25ClF3N5O2S.C21H28ClN5O2S.C20H25Cl2N5O2S/c1-32(14-18-6-7-22(33-8-4-5-9-33)12-24(18)26(27,28)29)23-10-19-15-34(16-20(19)11-23)25(36)35-17-21(13-30-35)31-38(2,3)37;1-37(2,36)30-20-14-29-34(16-20)23(35)33-11-7-24(8-12-33)17-31(18-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-37(2,36)30-20-14-29-34(16-20)23(35)33-12-8-24(18-33)7-11-31(17-24)15-19-5-6-21(32-9-3-4-10-32)13-22(19)25(26,27)28;1-33(2,32)27-17-10-26-30(12-17)19(31)29-8-6-20(14-29)5-7-28(13-20)11-15-9-16(22)3-4-18(15)21(23,24)25;1-16-8-17(10-18(22)9-16)12-25-6-4-21(14-25)5-7-26(15-21)20(28)27-13-19(11-23-27)24-30(2,3)29;1-30(2,29)24-16-10-23-27(12-16)19(28)26-8-6-20(14-26)5-7-25(13-20)11-15-3-4-17(21)18(22)9-15/h6-7,12-13,17,19-20,23H,2,4-5,8-11,14-16H2,1,3H3,(H,31,37);2*5-6,13-14,16H,1,3-4,7-12,15,17-18H2,2H3,(H,30,36);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,27,32);8-11,13H,2,4-7,12,14-15H2,1,3H3,(H,24,29);3-4,9-10,12H,1,5-8,11,13-14H2,2H3,(H,24,29)/t19-,20+,23?,38?;;;;;.
What are the key properties of [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 3054.36 g/mol, XLogP of 21.78, 28 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 158194331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).