N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H27ClF2N8O3 — CID 118522374

About N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522374) has the molecular formula C27H27ClF2N8O3 and a molecular weight of 585.02 g/mol. Its IUPAC name is N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522374
• Molecular Formula: C27H27ClF2N8O3
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.19
• IUPAC Name: N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cnc2c(C(=O)Nc3cn(CC(=O)N4C[C@H]5CN(C)C[C@H]5C4)nc3-c3cc(Cl)ccc3OC(F)F)cnn2c1
• InChI: InChI=1S/C27H27ClF2N8O3/c1-15-6-31-25-20(7-32-38(25)8-15)26(40)33-21-13-37(14-23(39)36-11-16-9-35(2)10-17(16)12-36)34-24(21)19-5-18(28)3-4-22(19)41-27(29)30/h3-8,13,16-17,27H,9-12,14H2,1-2H3,(H,33,40)/t16-,17+
• InChIKey: KUOJYUODZYINDS-CALCHBBNSA-N
• XLogP: 3.43
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522374) is N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cnc2c(C(=O)Nc3cn(CC(=O)N4C[C@H]5CN(C)C[C@H]5C4)nc3-c3cc(Cl)ccc3OC(F)F)cnn2c1.

What is the InChIKey of N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KUOJYUODZYINDS-CALCHBBNSA-N. The full InChI is InChI=1S/C27H27ClF2N8O3/c1-15-6-31-25-20(7-32-38(25)8-15)26(40)33-21-13-37(14-23(39)36-11-16-9-35(2)10-17(16)12-36)34-24(21)19-5-18(28)3-4-22(19)41-27(29)30/h3-8,13,16-17,27H,9-12,14H2,1-2H3,(H,33,40)/t16-,17+.

What are the key properties of N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 585.02 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).