1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

C166H190Cl2F3N33O19 — CID 163703049

IUPAC1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(C)cc(-n4cccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(Oc5cncnc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C5CCCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccncn5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4-n4cccn4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C25H34ClN5O2.C25H28N6O3.C25H30N6O2.C25H31N3O3.C23H23N5O3.C22H23N5O3.C21H21ClF3N3O3/c1-17-7-8-20(23(13-17)29-10-5-6-11-29)15-28(4)21-9-12-30(18(2)14-21)25(33)31-16-22(26)24(27-31)19(3)32;1-19(32)23-5-9-31(28-23)24(33)30-11-7-25(8-12-30)6-10-29(17-25)16-20-3-2-4-21(13-20)34-22-14-26-18-27-15-22;1-19-15-21(17-22(16-19)30-11-4-9-26-30)18-29-10-3-6-25(29)7-13-28(14-8-25)24(33)31-12-5-23(27-31)20(2)32;1-17(29)24-9-10-28(26-24)25(30)27-14-21-12-23(13-22(21)15-27)31-16-18-5-4-8-20(11-18)19-6-2-3-7-19;1-15(29)21-6-8-28(26-21)23(30)27-12-17-10-20(11-18(17)13-27)31-19-4-2-3-16(9-19)22-5-7-24-14-25-22;1-15(28)19-7-10-27(24-19)22(29)25-13-16-11-18(12-17(16)14-25)30-21-6-3-2-5-20(21)26-9-4-8-23-26;1-12(29)18-5-6-28(26-18)20(30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h7-8,13,16,18,21H,5-6,9-12,14-15H2,1-4H3;2-5,9,13-15,18H,6-8,10-12,16-17H2,1H3;4-5,9,11-12,15-17H,3,6-8,10,13-14,18H2,1-2H3;4-5,8-11,19,21-23H,2-3,6-7,12-16H2,1H3;2-9,14,17-18,20H,10-13H2,1H3;2-10,16-18H,11-14H2,1H3;2-6,14-16H,7-11H2,1H3/t18-,21?;;;21-,22+,23?;17-,18+,20?;16-,17+,18?;14-,15+,16?/m0....../s1
InChIKeyKCRSNQDZUCIMGT-XCMPYUBASA-N
MW3079.46 g/mol
LogP27.52
Rot. Bonds31

About 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163703049) has the molecular formula C166H190Cl2F3N33O19 and a molecular weight of 3079.46 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163703049
Molecular FormulaC166H190Cl2F3N33O19
Molecular Weight3079.46 g/mol
Exact Mass3076.42
IUPAC Name1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(C)cc(-n4cccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(Oc5cncnc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C5CCCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccncn5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4-n4cccn4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C25H34ClN5O2.C25H28N6O3.C25H30N6O2.C25H31N3O3.C23H23N5O3.C22H23N5O3.C21H21ClF3N3O3/c1-17-7-8-20(23(13-17)29-10-5-6-11-29)15-28(4)21-9-12-30(18(2)14-21)25(33)31-16-22(26)24(27-31)19(3)32;1-19(32)23-5-9-31(28-23)24(33)30-11-7-25(8-12-30)6-10-29(17-25)16-20-3-2-4-21(13-20)34-22-14-26-18-27-15-22;1-19-15-21(17-22(16-19)30-11-4-9-26-30)18-29-10-3-6-25(29)7-13-28(14-8-25)24(33)31-12-5-23(27-31)20(2)32;1-17(29)24-9-10-28(26-24)25(30)27-14-21-12-23(13-22(21)15-27)31-16-18-5-4-8-20(11-18)19-6-2-3-7-19;1-15(29)21-6-8-28(26-21)23(30)27-12-17-10-20(11-18(17)13-27)31-19-4-2-3-16(9-19)22-5-7-24-14-25-22;1-15(28)19-7-10-27(24-19)22(29)25-13-16-11-18(12-17(16)14-25)30-21-6-3-2-5-20(21)26-9-4-8-23-26;1-12(29)18-5-6-28(26-18)20(30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h7-8,13,16,18,21H,5-6,9-12,14-15H2,1-4H3;2-5,9,13-15,18H,6-8,10-12,16-17H2,1H3;4-5,9,11-12,15-17H,3,6-8,10,13-14,18H2,1-2H3;4-5,8-11,19,21-23H,2-3,6-7,12-16H2,1H3;2-9,14,17-18,20H,10-13H2,1H3;2-10,16-18H,11-14H2,1H3;2-6,14-16H,7-11H2,1H3/t18-,21?;;;21-,22+,23?;17-,18+,20?;16-,17+,18?;14-,15+,16?/m0....../s1
InChIKeyKCRSNQDZUCIMGT-XCMPYUBASA-N
XLogP27.52
TPSA532.71 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds31
Heavy Atoms223
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003079.46
LogP ≤ 527.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Analyze 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (CID 163703049) is 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(C)cc(-n4cccn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(Oc5cncnc5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(C5CCCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccncn5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4-n4cccn4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3ccc(C)cc3N3CCCC3)C[C@@H]2C)cc1Cl.
What is the InChIKey of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is KCRSNQDZUCIMGT-XCMPYUBASA-N. The full InChI is InChI=1S/C25H34ClN5O2.C25H28N6O3.C25H30N6O2.C25H31N3O3.C23H23N5O3.C22H23N5O3.C21H21ClF3N3O3/c1-17-7-8-20(23(13-17)29-10-5-6-11-29)15-28(4)21-9-12-30(18(2)14-21)25(33)31-16-22(26)24(27-31)19(3)32;1-19(32)23-5-9-31(28-23)24(33)30-11-7-25(8-12-30)6-10-29(17-25)16-20-3-2-4-21(13-20)34-22-14-26-18-27-15-22;1-19-15-21(17-22(16-19)30-11-4-9-26-30)18-29-10-3-6-25(29)7-13-28(14-8-25)24(33)31-12-5-23(27-31)20(2)32;1-17(29)24-9-10-28(26-24)25(30)27-14-21-12-23(13-22(21)15-27)31-16-18-5-4-8-20(11-18)19-6-2-3-7-19;1-15(29)21-6-8-28(26-21)23(30)27-12-17-10-20(11-18(17)13-27)31-19-4-2-3-16(9-19)22-5-7-24-14-25-22;1-15(28)19-7-10-27(24-19)22(29)25-13-16-11-18(12-17(16)14-25)30-21-6-3-2-5-20(21)26-9-4-8-23-26;1-12(29)18-5-6-28(26-18)20(30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h7-8,13,16,18,21H,5-6,9-12,14-15H2,1-4H3;2-5,9,13-15,18H,6-8,10-12,16-17H2,1H3;4-5,9,11-12,15-17H,3,6-8,10,13-14,18H2,1-2H3;4-5,8-11,19,21-23H,2-3,6-7,12-16H2,1H3;2-9,14,17-18,20H,10-13H2,1H3;2-10,16-18H,11-14H2,1H3;2-6,14-16H,7-11H2,1H3/t18-,21?;;;21-,22+,23?;17-,18+,20?;16-,17+,18?;14-,15+,16?/m0....../s1.
What are the key properties of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 3079.46 g/mol, XLogP of 27.52, 31 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[(3-cyclopentylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrimidin-4-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[(2S)-2-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(3-methyl-5-pyrazol-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-pyrimidin-5-yloxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163703049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).