N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H27ClF2N8O3 — CID 118522739

About N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522739) has the molecular formula C27H27ClF2N8O3 and a molecular weight of 585.02 g/mol. Its IUPAC name is N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522739
• Molecular Formula: C27H27ClF2N8O3
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.19
• IUPAC Name: N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1C[C@H]2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]2C1
• InChI: InChI=1S/C27H27ClF2N8O3/c1-35-11-16-5-8-36(13-17(16)12-35)23(39)15-37-14-21(33-26(40)20-10-32-38-7-2-6-31-25(20)38)24(34-37)19-9-18(28)3-4-22(19)41-27(29)30/h2-4,6-7,9-10,14,16-17,27H,5,8,11-13,15H2,1H3,(H,33,40)/t16-,17+/m1/s1
• InChIKey: TURUEMLQNDJROI-SJORKVTESA-N
• XLogP: 3.51
• 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	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522739) is N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1C[C@H]2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@@H]2C1.

What is the InChIKey of N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is TURUEMLQNDJROI-SJORKVTESA-N. The full InChI is InChI=1S/C27H27ClF2N8O3/c1-35-11-16-5-8-36(13-17(16)12-35)23(39)15-37-14-21(33-26(40)20-10-32-38-7-2-6-31-25(20)38)24(34-37)19-9-18(28)3-4-22(19)41-27(29)30/h2-4,6-7,9-10,14,16-17,27H,5,8,11-13,15H2,1H3,(H,33,40)/t16-,17+/m1/s1.

What are the key properties of N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 585.02 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).