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

C32H32ClF2N9O3 — CID 118522778

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

2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522778) has the molecular formula C32H32ClF2N9O3 and a molecular weight of 664.12 g/mol. Its IUPAC name is 2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-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-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522778
• Molecular Formula: C32H32ClF2N9O3
• Molecular Weight: 664.12 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCNC(=O)c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C32H32ClF2N9O3/c33-21-8-9-25(47-32(34)35)23(18-21)27-24(39-31(46)26-28(36)41-43-15-5-12-37-29(26)43)19-44(40-27)22-10-16-42(17-11-22)14-4-13-38-30(45)20-6-2-1-3-7-20/h1-3,5-9,12,15,18-19,22,32H,4,10-11,13-14,16-17H2,(H2,36,41)(H,38,45)(H,39,46)
• InChIKey: INAMBFNEWQIXGE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 144.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.12
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-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-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522778) is 2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-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-(3-benzamidopropyl)piperidin-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-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCNC(=O)c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

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

The InChIKey is INAMBFNEWQIXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N9O3/c33-21-8-9-25(47-32(34)35)23(18-21)27-24(39-31(46)26-28(36)41-43-15-5-12-37-29(26)43)19-44(40-27)22-10-16-42(17-11-22)14-4-13-38-30(45)20-6-2-1-3-7-20/h1-3,5-9,12,15,18-19,22,32H,4,10-11,13-14,16-17H2,(H2,36,41)(H,38,45)(H,39,46).

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

2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 664.12 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).