2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H27ClF2N8O2 — CID 118522712

About 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522712) has the molecular formula C29H27ClF2N8O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522712
• Molecular Formula: C29H27ClF2N8O2
• Molecular Weight: 593.04 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C29H27ClF2N8O2/c30-19-7-8-23(42-29(31)32)21(15-19)25-22(35-28(41)24-26(33)37-39-12-4-11-34-27(24)39)17-40(36-25)20-9-13-38(14-10-20)16-18-5-2-1-3-6-18/h1-8,11-12,15,17,20,29H,9-10,13-14,16H2,(H2,33,37)(H,35,41)
• InChIKey: KVIWNEFZCPKHMZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.04
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522712) is 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

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

The InChIKey is KVIWNEFZCPKHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N8O2/c30-19-7-8-23(42-29(31)32)21(15-19)25-22(35-28(41)24-26(33)37-39-12-4-11-34-27(24)39)17-40(36-25)20-9-13-38(14-10-20)16-18-5-2-1-3-6-18/h1-8,11-12,15,17,20,29H,9-10,13-14,16H2,(H2,33,37)(H,35,41).

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

2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 593.04 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-(1-benzylpiperidin-4-yl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).