1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

C45H52ClF3N10O4 — CID 145315884

About 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (PubChem CID 145315884) has the molecular formula C45H52ClF3N10O4 and a molecular weight of 889.42 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
• PubChem CID: 145315884
• Molecular Formula: C45H52ClF3N10O4
• Molecular Weight: 889.42 g/mol
• Exact Mass: 888.38
• IUPAC Name: 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
• SMILES: CN(Cc1ccccc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(=O)N4CCC(c5cccc(CN(C)C6C[C@@H]7CN(C(=O)n8cc(C(N)=O)cn8)C[C@@H]7C6)c5C(F)(F)F)C4)cn3)C[C@@H]2C1
• InChI: InChI=1S/C45H52ClF3N10O4/c1-53(18-28-6-3-4-9-39(28)46)36-12-30-23-57(24-31(30)13-36)44(63)59-26-35(17-52-59)42(61)55-11-10-27(20-55)38-8-5-7-29(40(38)45(47,48)49)19-54(2)37-14-32-21-56(22-33(32)15-37)43(62)58-25-34(16-51-58)41(50)60/h3-9,16-17,25-27,30-33,36-37H,10-15,18-24H2,1-2H3,(H2,50,60)/t27?,30-,31+,32-,33+,36?,37?
• InChIKey: WWQHODZUBNVLRO-JBOOGGGHSA-N
• XLogP: 6.10
• TPSA: 146.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.42
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (CID 145315884) is 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is CN(Cc1ccccc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(=O)N4CCC(c5cccc(CN(C)C6C[C@@H]7CN(C(=O)n8cc(C(N)=O)cn8)C[C@@H]7C6)c5C(F)(F)F)C4)cn3)C[C@@H]2C1.

What is the InChIKey of 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?

The InChIKey is WWQHODZUBNVLRO-JBOOGGGHSA-N. The full InChI is InChI=1S/C45H52ClF3N10O4/c1-53(18-28-6-3-4-9-39(28)46)36-12-30-23-57(24-31(30)13-36)44(63)59-26-35(17-52-59)42(61)55-11-10-27(20-55)38-8-5-7-29(40(38)45(47,48)49)19-54(2)37-14-32-21-56(22-33(32)15-37)43(62)58-25-34(16-51-58)41(50)60/h3-9,16-17,25-27,30-33,36-37H,10-15,18-24H2,1-2H3,(H2,50,60)/t27?,30-,31+,32-,33+,36?,37?.

What are the key properties of 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?

1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide has a molecular weight of 889.42 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aR)-5-[[3-[1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is sourced from PubChem (CID 145315884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).