1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone

C169H210Cl2F9N33O16 — CID 158894147

IUPAC1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCOCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCOCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)c(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(C)ccc4Cl)C[C@H]3C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C25H30F3N5O3.C25H30F3N5O2.C25H33N5O3.2C25H33N5O2.C22H24ClF3N4O2.C22H27ClN4O2/c1-18(34)20-13-29-33(15-20)23(35)32-7-5-24(17-32)4-6-30(16-24)14-19-12-21(31-8-10-36-11-9-31)2-3-22(19)25(26,27)28;1-18(34)20-13-29-33(15-20)23(35)32-11-7-24(17-32)6-10-30(16-24)14-19-12-21(31-8-2-3-9-31)4-5-22(19)25(26,27)28;1-19-11-21(13-23(12-19)28-7-9-33-10-8-28)15-27-5-3-25(17-27)4-6-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-11-21(13-23(12-19)28-7-3-4-8-28)15-27-9-5-25(17-27)6-10-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-5-6-21(13-23(19)28-9-3-4-10-28)15-27-11-7-25(17-27)8-12-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-13(31)17-8-27-30(12-17)21(32)29-10-14-6-19(7-15(14)11-29)28(2)9-16-5-18(23)3-4-20(16)22(24,25)26;1-14-4-5-21(23)18(6-14)10-25(3)20-7-16-11-26(12-17(16)8-20)22(29)27-13-19(9-24-27)15(2)28/h2-3,12-13,15H,4-11,14,16-17H2,1H3;4-5,12-13,15H,2-3,6-11,14,16-17H2,1H3;11-14,16H,3-10,15,17-18H2,1-2H3;11-14,16H,3-10,15,17-18H2,1-2H3;5-6,13-14,16H,3-4,7-12,15,17-18H2,1-2H3;3-5,8,12,14-15,19H,6-7,9-11H2,1-2H3;4-6,9,13,16-17,20H,7-8,10-12H2,1-3H3/t;;;;;14-,15+,19?;16-,17+,20?
InChIKeyJEPSRYPAEVFLNU-PUWPAWOASA-N
MW3201.64 g/mol
LogP26.12
Rot. Bonds28

About 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone

1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone (PubChem CID 158894147) has the molecular formula C169H210Cl2F9N33O16 and a molecular weight of 3201.64 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone
PubChem CID158894147
Molecular FormulaC169H210Cl2F9N33O16
Molecular Weight3201.64 g/mol
Exact Mass3198.59
IUPAC Name1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCOCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCOCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)c(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(C)ccc4Cl)C[C@H]3C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C25H30F3N5O3.C25H30F3N5O2.C25H33N5O3.2C25H33N5O2.C22H24ClF3N4O2.C22H27ClN4O2/c1-18(34)20-13-29-33(15-20)23(35)32-7-5-24(17-32)4-6-30(16-24)14-19-12-21(31-8-10-36-11-9-31)2-3-22(19)25(26,27)28;1-18(34)20-13-29-33(15-20)23(35)32-11-7-24(17-32)6-10-30(16-24)14-19-12-21(31-8-2-3-9-31)4-5-22(19)25(26,27)28;1-19-11-21(13-23(12-19)28-7-9-33-10-8-28)15-27-5-3-25(17-27)4-6-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-11-21(13-23(12-19)28-7-3-4-8-28)15-27-9-5-25(17-27)6-10-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-5-6-21(13-23(19)28-9-3-4-10-28)15-27-11-7-25(17-27)8-12-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-13(31)17-8-27-30(12-17)21(32)29-10-14-6-19(7-15(14)11-29)28(2)9-16-5-18(23)3-4-20(16)22(24,25)26;1-14-4-5-21(23)18(6-14)10-25(3)20-7-16-11-26(12-17(16)8-20)22(29)27-13-19(9-24-27)15(2)28/h2-3,12-13,15H,4-11,14,16-17H2,1H3;4-5,12-13,15H,2-3,6-11,14,16-17H2,1H3;11-14,16H,3-10,15,17-18H2,1-2H3;11-14,16H,3-10,15,17-18H2,1-2H3;5-6,13-14,16H,3-4,7-12,15,17-18H2,1-2H3;3-5,8,12,14-15,19H,6-7,9-11H2,1-2H3;4-6,9,13,16-17,20H,7-8,10-12H2,1-3H3/t;;;;;14-,15+,19?;16-,17+,20?
InChIKeyJEPSRYPAEVFLNU-PUWPAWOASA-N
XLogP26.12
TPSA443.74 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds28
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003201.64
LogP ≤ 526.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone (CID 158894147) is 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCOCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(N5CCOCC5)ccc4C(F)(F)F)C3)C2)c1.CC(=O)c1cnn(C(=O)N2CCC3(CCN(Cc4ccc(C)c(N5CCCC5)c4)C3)C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(C)ccc4Cl)C[C@H]3C2)c1.CC(=O)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(Cl)ccc4C(F)(F)F)C[C@H]3C2)c1.
What is the InChIKey of 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone?
The InChIKey is JEPSRYPAEVFLNU-PUWPAWOASA-N. The full InChI is InChI=1S/C25H30F3N5O3.C25H30F3N5O2.C25H33N5O3.2C25H33N5O2.C22H24ClF3N4O2.C22H27ClN4O2/c1-18(34)20-13-29-33(15-20)23(35)32-7-5-24(17-32)4-6-30(16-24)14-19-12-21(31-8-10-36-11-9-31)2-3-22(19)25(26,27)28;1-18(34)20-13-29-33(15-20)23(35)32-11-7-24(17-32)6-10-30(16-24)14-19-12-21(31-8-2-3-9-31)4-5-22(19)25(26,27)28;1-19-11-21(13-23(12-19)28-7-9-33-10-8-28)15-27-5-3-25(17-27)4-6-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-11-21(13-23(12-19)28-7-3-4-8-28)15-27-9-5-25(17-27)6-10-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-19-5-6-21(13-23(19)28-9-3-4-10-28)15-27-11-7-25(17-27)8-12-29(18-25)24(32)30-16-22(14-26-30)20(2)31;1-13(31)17-8-27-30(12-17)21(32)29-10-14-6-19(7-15(14)11-29)28(2)9-16-5-18(23)3-4-20(16)22(24,25)26;1-14-4-5-21(23)18(6-14)10-25(3)20-7-16-11-26(12-17(16)8-20)22(29)27-13-19(9-24-27)15(2)28/h2-3,12-13,15H,4-11,14,16-17H2,1H3;4-5,12-13,15H,2-3,6-11,14,16-17H2,1H3;11-14,16H,3-10,15,17-18H2,1-2H3;11-14,16H,3-10,15,17-18H2,1-2H3;5-6,13-14,16H,3-4,7-12,15,17-18H2,1-2H3;3-5,8,12,14-15,19H,6-7,9-11H2,1-2H3;4-6,9,13,16-17,20H,7-8,10-12H2,1-3H3/t;;;;;14-,15+,19?;16-,17+,20?.
What are the key properties of 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone?
1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone has a molecular weight of 3201.64 g/mol, XLogP of 26.12, 28 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aR,6aS)-5-[(2-chloro-5-methylphenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[(4-methyl-3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone;1-[1-[7-[[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 158894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).