1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)

C142H170Cl3F4N25O14 — CID 163802607

About 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)

1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone) (PubChem CID 163802607) has the molecular formula C142H170Cl3F4N25O14 and a molecular weight of 2633.43 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone).

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)
• PubChem CID: 163802607
• Molecular Formula: C142H170Cl3F4N25O14
• Molecular Weight: 2633.43 g/mol
• Exact Mass: 2630.24
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(NCc4ccc(Oc5ccc(Cl)cc5)cc4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cc(F)cc(Cl)c4)C[C@H]3C2)n1
• InChI: InChI=1S/C26H27ClN4O3.2C26H35N5O2.C22H24ClF3N4O2.C22H28N4O2.C20H21ClFN3O3/c1-17(32)25-10-11-31(29-25)26(33)30-15-19-12-22(13-20(19)16-30)28-14-18-2-6-23(7-3-18)34-24-8-4-21(27)5-9-24;2*1-20-17-23(29-11-3-4-12-29)6-5-22(20)18-28-14-8-26(19-28)9-15-30(16-10-26)25(33)31-13-7-24(27-31)21(2)32;1-15(31)19-2-6-30(27-19)20(32)29-8-4-21(5-9-29)3-7-28(14-21)13-16-10-17(22(24,25)26)12-18(23)11-16;1-17-4-3-5-19(14-17)15-24-11-7-22(16-24)8-12-25(13-9-22)21(28)26-10-6-20(23-26)18(2)27;1-12(26)19-2-3-25(23-19)20(27)24-9-14-6-18(7-15(14)10-24)28-11-13-4-16(21)8-17(22)5-13/h2-11,19-20,22,28H,12-16H2,1H3;2*5-7,13,17H,3-4,8-12,14-16,18-19H2,1-2H3;2,6,10-12H,3-5,7-9,13-14H2,1H3;3-6,10,14H,7-9,11-13,15-16H2,1-2H3;2-5,8,14-15,18H,6-7,9-11H2,1H3/t19-,20+,22?;;;;;14-,15+,18?
• InChIKey: NGHLJIGYKIBAOW-MOHWXTRSSA-N
• XLogP: 24.74
• TPSA: 381.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.43
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone) (CID 163802607) is 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone).

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone) is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(N5CCCC5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(NCc4ccc(Oc5ccc(Cl)cc5)cc4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cc(F)cc(Cl)c4)C[C@H]3C2)n1.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)?

The InChIKey is NGHLJIGYKIBAOW-MOHWXTRSSA-N. The full InChI is InChI=1S/C26H27ClN4O3.2C26H35N5O2.C22H24ClF3N4O2.C22H28N4O2.C20H21ClFN3O3/c1-17(32)25-10-11-31(29-25)26(33)30-15-19-12-22(13-20(19)16-30)28-14-18-2-6-23(7-3-18)34-24-8-4-21(27)5-9-24;2*1-20-17-23(29-11-3-4-12-29)6-5-22(20)18-28-14-8-26(19-28)9-15-30(16-10-26)25(33)31-13-7-24(27-31)21(2)32;1-15(31)19-2-6-30(27-19)20(32)29-8-4-21(5-9-29)3-7-28(14-21)13-16-10-17(22(24,25)26)12-18(23)11-16;1-17-4-3-5-19(14-17)15-24-11-7-22(16-24)8-12-25(13-9-22)21(28)26-10-6-20(23-26)18(2)27;1-12(26)19-2-3-25(23-19)20(27)24-9-14-6-18(7-15(14)10-24)28-11-13-4-16(21)8-17(22)5-13/h2-11,19-20,22,28H,12-16H2,1H3;2*5-7,13,17H,3-4,8-12,14-16,18-19H2,1-2H3;2,6,10-12H,3-5,7-9,13-14H2,1H3;3-6,10,14H,7-9,11-13,15-16H2,1-2H3;2-5,8,14-15,18H,6-7,9-11H2,1H3/t19-,20+,22?;;;;;14-,15+,18?.

What are the key properties of 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone)?

1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone) has a molecular weight of 2633.43 g/mol, XLogP of 24.74, 24 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(4-chlorophenoxy)phenyl]methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone) is sourced from PubChem (CID 163802607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).