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

C27H32ClF2N8O4P — CID 144963071

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144963071) has the molecular formula C27H32ClF2N8O4P and a molecular weight of 637.03 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)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-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144963071
• Molecular Formula: C27H32ClF2N8O4P
• Molecular Weight: 637.03 g/mol
• Exact Mass: 636.19
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CP(C)(=O)OCCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C27H32ClF2N8O4P/c1-43(2,40)41-14-4-10-36-12-7-18(8-13-36)38-16-20(23(34-38)19-15-17(28)5-6-21(19)42-27(29)30)33-26(39)22-24(31)35-37-11-3-9-32-25(22)37/h3,5-6,9,11,15-16,18,27H,4,7-8,10,12-14H2,1-2H3,(H2,31,35)(H,33,39)
• InChIKey: VAFFENYWDCZPGB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.03
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)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-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144963071) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)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-(3-dimethylphosphoryloxypropyl)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-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CP(C)(=O)OCCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is VAFFENYWDCZPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N8O4P/c1-43(2,40)41-14-4-10-36-12-7-18(8-13-36)38-16-20(23(34-38)19-15-17(28)5-6-21(19)42-27(29)30)33-26(39)22-24(31)35-37-11-3-9-32-25(22)37/h3,5-6,9,11,15-16,18,27H,4,7-8,10,12-14H2,1-2H3,(H2,31,35)(H,33,39).

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 637.03 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-dimethylphosphoryloxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144963071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).