N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H32ClF2N9O3 — CID 118522493

About N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522493) has the molecular formula C29H32ClF2N9O3 and a molecular weight of 628.08 g/mol. Its IUPAC name is N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522493
• Molecular Formula: C29H32ClF2N9O3
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.23
• IUPAC Name: N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(=O)N1CCC(N2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1
• InChI: InChI=1S/C29H32ClF2N9O3/c1-17(42)38-11-5-19(6-12-38)39-13-7-20(8-14-39)41-16-22(25(36-41)21-15-18(30)3-4-23(21)44-29(31)32)35-28(43)24-26(33)37-40-10-2-9-34-27(24)40/h2-4,9-10,15-16,19-20,29H,5-8,11-14H2,1H3,(H2,33,37)(H,35,43)
• InChIKey: WLDUWCHERRGIER-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 135.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522493) is N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCC(N2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1.

What is the InChIKey of N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WLDUWCHERRGIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N9O3/c1-17(42)38-11-5-19(6-12-38)39-13-7-20(8-14-39)41-16-22(25(36-41)21-15-18(30)3-4-23(21)44-29(31)32)35-28(43)24-26(33)37-40-10-2-9-34-27(24)40/h2-4,9-10,15-16,19-20,29H,5-8,11-14H2,1H3,(H2,33,37)(H,35,43).

What are the key properties of N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 628.08 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).