1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide

C41H43Cl2F3N10O4 — CID 162605508

About 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide

1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide (PubChem CID 162605508) has the molecular formula C41H43Cl2F3N10O4 and a molecular weight of 867.76 g/mol. Its IUPAC name is 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
• PubChem CID: 162605508
• Molecular Formula: C41H43Cl2F3N10O4
• Molecular Weight: 867.76 g/mol
• Exact Mass: 866.28
• IUPAC Name: 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
• SMILES: NC(=O)c1cnn(C(=O)N2CC3CN(Cc4ccc(C5CCN(C(=O)c6cnn(C(=O)N7CC8CN(Cc9cc(Cl)ccc9Cl)CC8C7)c6)C5)c(C(F)(F)F)c4)CC3C2)c1
• InChI: InChI=1S/C41H43Cl2F3N10O4/c42-33-2-4-36(43)26(8-33)12-51-15-31-20-54(21-32(31)16-51)40(60)56-23-28(10-49-56)38(58)52-6-5-25(17-52)34-3-1-24(7-35(34)41(44,45)46)11-50-13-29-18-53(19-30(29)14-50)39(59)55-22-27(9-48-55)37(47)57/h1-4,7-10,22-23,25,29-32H,5-6,11-21H2,(H2,47,57)
• InChIKey: DDGJAXPPDLJIFY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 146.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide (CID 162605508) is 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide is NC(=O)c1cnn(C(=O)N2CC3CN(Cc4ccc(C5CCN(C(=O)c6cnn(C(=O)N7CC8CN(Cc9cc(Cl)ccc9Cl)CC8C7)c6)C5)c(C(F)(F)F)c4)CC3C2)c1.

What is the InChIKey of 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide?

The InChIKey is DDGJAXPPDLJIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl2F3N10O4/c42-33-2-4-36(43)26(8-33)12-51-15-31-20-54(21-32(31)16-51)40(60)56-23-28(10-49-56)38(58)52-6-5-25(17-52)34-3-1-24(7-35(34)41(44,45)46)11-50-13-29-18-53(19-30(29)14-50)39(59)55-22-27(9-48-55)37(47)57/h1-4,7-10,22-23,25,29-32H,5-6,11-21H2,(H2,47,57).

What are the key properties of 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide?

1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide has a molecular weight of 867.76 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162605508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).