N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H34ClF2N9O4 — CID 123202893

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123202893) has the molecular formula C36H34ClF2N9O4 and a molecular weight of 730.18 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123202893
• Molecular Formula: C36H34ClF2N9O4
• Molecular Weight: 730.18 g/mol
• Exact Mass: 729.24
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CC3CN(CCCN4C(=O)Cc5ccccc54)CC3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C36H34ClF2N9O4/c37-25-7-8-30(52-36(38)39)26(14-25)33-28(42-35(51)27-15-41-48-12-3-9-40-34(27)48)20-46(43-33)21-32(50)45-18-23-16-44(17-24(23)19-45)10-4-11-47-29-6-2-1-5-22(29)13-31(47)49/h1-3,5-9,12,14-15,20,23-24,36H,4,10-11,13,16-19,21H2,(H,42,51)
• InChIKey: LBLCQZGEHUNKCK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 130.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.18
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123202893) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CC3CN(CCCN4C(=O)Cc5ccccc54)CC3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LBLCQZGEHUNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF2N9O4/c37-25-7-8-30(52-36(38)39)26(14-25)33-28(42-35(51)27-15-41-48-12-3-9-40-34(27)48)20-46(43-33)21-32(50)45-18-23-16-44(17-24(23)19-45)10-4-11-47-29-6-2-1-5-22(29)13-31(47)49/h1-3,5-9,12,14-15,20,23-24,36H,4,10-11,13,16-19,21H2,(H,42,51).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 730.18 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[2-[3-(2-oxo-3H-indol-1-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123202893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).