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

C32H33ClF2N8O2 — CID 118522558

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522558) has the molecular formula C32H33ClF2N8O2 and a molecular weight of 635.12 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522558
• Molecular Formula: C32H33ClF2N8O2
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.24
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C32H33ClF2N8O2/c33-22-10-11-26(45-32(34)35)24(19-22)28-25(38-31(44)27-29(36)40-42-16-6-14-37-30(27)42)20-43(39-28)23-12-17-41(18-13-23)15-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14,16,19-20,23,32H,4-5,9,12-13,15,17-18H2,(H2,36,40)(H,38,44)
• InChIKey: MZVMICFECLTELE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 115.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522558) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

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

The InChIKey is MZVMICFECLTELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N8O2/c33-22-10-11-26(45-32(34)35)24(19-22)28-25(38-31(44)27-29(36)40-42-16-6-14-37-30(27)42)20-43(39-28)23-12-17-41(18-13-23)15-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14,16,19-20,23,32H,4-5,9,12-13,15,17-18H2,(H2,36,40)(H,38,44).

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 635.12 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-phenylbutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).