[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone

C118H153Cl3FN27O9 — CID 161040234

About [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone

[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone (PubChem CID 161040234) has the molecular formula C118H153Cl3FN27O9 and a molecular weight of 2219.06 g/mol. Its IUPAC name is [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
• PubChem CID: 161040234
• Molecular Formula: C118H153Cl3FN27O9
• Molecular Weight: 2219.06 g/mol
• Exact Mass: 2216.14
• IUPAC Name: [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
• SMILES: CC(=O)N1CCN(c2cc(Cl)ccc2CN2CC3CN(C(=O)n4cc(C)cn4)CC3C2)CC1.Cc1ccc(CN(C)C2C[C@@H]3CN(C(=O)n4cc(C(=O)N5CCN(C6CC6)CC5)cn4)C[C@@H]3C2)cc1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)cc4N4CCCC4)CC3C2)c1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)cc4N4CCOCC4)CC3C2)c1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(F)cc4N4CCOCC4)CC3C2)c1
• InChI: InChI=1S/C28H38N6O2.C24H31ClN6O2.C22H28ClN5O2.C22H28ClN5O.C22H28FN5O2/c1-20-3-5-21(6-4-20)16-30(2)26-13-22-17-33(18-23(22)14-26)28(36)34-19-24(15-29-34)27(35)32-11-9-31(10-12-32)25-7-8-25;1-17-10-26-31(11-17)24(33)30-15-20-13-27(14-21(20)16-30)12-19-3-4-22(25)9-23(19)29-7-5-28(6-8-29)18(2)32;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-2-3-20(23)8-21(17)26-4-6-30-7-5-26;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-4-5-20(23)8-21(17)26-6-2-3-7-26;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-2-3-20(23)8-21(17)26-4-6-30-7-5-26/h3-6,15,19,22-23,25-26H,7-14,16-18H2,1-2H3;3-4,9-11,20-21H,5-8,12-16H2,1-2H3;2-3,8-10,18-19H,4-7,11-15H2,1H3;4-5,8-10,18-19H,2-3,6-7,11-15H2,1H3;2-3,8-10,18-19H,4-7,11-15H2,1H3/t22-,23+,26?
• InChIKey: UAUCAOJDGWWTNN-KQBAWYLOSA-N
• XLogP: 13.86
• TPSA: 282.13 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.06
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?

The IUPAC name of [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone (CID 161040234) is [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone.

What is the SMILES notation for [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?

The canonical SMILES for [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone is CC(=O)N1CCN(c2cc(Cl)ccc2CN2CC3CN(C(=O)n4cc(C)cn4)CC3C2)CC1.Cc1ccc(CN(C)C2C[C@@H]3CN(C(=O)n4cc(C(=O)N5CCN(C6CC6)CC5)cn4)C[C@@H]3C2)cc1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)cc4N4CCCC4)CC3C2)c1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)cc4N4CCOCC4)CC3C2)c1.Cc1cnn(C(=O)N2CC3CN(Cc4ccc(F)cc4N4CCOCC4)CC3C2)c1.

What is the InChIKey of [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?

The InChIKey is UAUCAOJDGWWTNN-KQBAWYLOSA-N. The full InChI is InChI=1S/C28H38N6O2.C24H31ClN6O2.C22H28ClN5O2.C22H28ClN5O.C22H28FN5O2/c1-20-3-5-21(6-4-20)16-30(2)26-13-22-17-33(18-23(22)14-26)28(36)34-19-24(15-29-34)27(35)32-11-9-31(10-12-32)25-7-8-25;1-17-10-26-31(11-17)24(33)30-15-20-13-27(14-21(20)16-30)12-19-3-4-22(25)9-23(19)29-7-5-28(6-8-29)18(2)32;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-2-3-20(23)8-21(17)26-4-6-30-7-5-26;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-4-5-20(23)8-21(17)26-6-2-3-7-26;1-16-9-24-28(10-16)22(29)27-14-18-12-25(13-19(18)15-27)11-17-2-3-20(23)8-21(17)26-4-6-30-7-5-26/h3-6,15,19,22-23,25-26H,7-14,16-18H2,1-2H3;3-4,9-11,20-21H,5-8,12-16H2,1-2H3;2-3,8-10,18-19H,4-7,11-15H2,1H3;4-5,8-10,18-19H,2-3,6-7,11-15H2,1H3;2-3,8-10,18-19H,4-7,11-15H2,1H3/t22-,23+,26?;;;;.

What are the key properties of [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone?

[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone has a molecular weight of 2219.06 g/mol, XLogP of 13.86, 17 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone;1-[4-[5-chloro-2-[[5-(4-methylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]piperazin-1-yl]ethanone;[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone;[2-[(4-fluoro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 161040234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).