N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H18ClF7N6O — CID 19394009

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19394009) has the molecular formula C27H18ClF7N6O and a molecular weight of 610.92 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19394009
• Molecular Formula: C27H18ClF7N6O
• Molecular Weight: 610.92 g/mol
• Exact Mass: 610.11
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1
• InChI: InChI=1S/C27H18ClF7N6O/c1-13-24(14(2)40(38-13)12-16-5-8-18(30)9-19(16)28)37-25(42)21-11-23-36-20(15-3-6-17(29)7-4-15)10-22(41(23)39-21)26(31,32)27(33,34)35/h3-11H,12H2,1-2H3,(H,37,42)
• InChIKey: YBFZQQOBHBXZEF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19394009) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1.

What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is YBFZQQOBHBXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF7N6O/c1-13-24(14(2)40(38-13)12-16-5-8-18(30)9-19(16)28)37-25(42)21-11-23-36-20(15-3-6-17(29)7-4-15)10-22(41(23)39-21)26(31,32)27(33,34)35/h3-11H,12H2,1-2H3,(H,37,42).

What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 610.92 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19394009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).