N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H27F2N5O3S — CID 995458

About N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995458) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 995458
• Molecular Formula: C27H27F2N5O3S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)c3n2)cc1
• InChI: InChI=1S/C27H27F2N5O3S/c1-18-6-8-19(9-7-18)23-16-24(25(28)29)34-26(32-23)22(17-30-34)27(35)31-20-10-12-21(13-11-20)38(36,37)33-14-4-2-3-5-15-33/h6-13,16-17,25H,2-5,14-15H2,1H3,(H,31,35)
• InChIKey: QFMDNKZXBGYKAM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995458) is N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)c3n2)cc1.

What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QFMDNKZXBGYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c1-18-6-8-19(9-7-18)23-16-24(25(28)29)34-26(32-23)22(17-30-34)27(35)31-20-10-12-21(13-11-20)38(36,37)33-14-4-2-3-5-15-33/h6-13,16-17,25H,2-5,14-15H2,1H3,(H,31,35).

What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).