N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate

C28H28FN7O3S — CID 162336563

About N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate

N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate (PubChem CID 162336563) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate
• PubChem CID: 162336563
• Molecular Formula: C28H28FN7O3S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate
• SMILES: Cc1ccc(-n2nc(C3CCN(S(=O)c4cccc(F)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.O
• InChI: InChI=1S/C28H26FN7O2S.H2O/c1-19-6-8-22(9-7-19)36-26(32-28(37)24-18-31-35-13-3-12-30-27(24)35)17-25(33-36)20-10-14-34(15-11-20)39(38)23-5-2-4-21(29)16-23;/h2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,32,37);1H2
• InChIKey: CAIJCGCMBLNRKW-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 128.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate?

The IUPAC name of N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate (CID 162336563) is N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate.

What is the SMILES notation for N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate?

The canonical SMILES for N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate is Cc1ccc(-n2nc(C3CCN(S(=O)c4cccc(F)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.O.

What is the InChIKey of N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate?

The InChIKey is CAIJCGCMBLNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S.H2O/c1-19-6-8-22(9-7-19)36-26(32-28(37)24-18-31-35-13-3-12-30-27(24)35)17-25(33-36)20-10-14-34(15-11-20)39(38)23-5-2-4-21(29)16-23;/h2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,32,37);1H2.

What are the key properties of N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate?

N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate has a molecular weight of 561.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(3-fluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrate is sourced from PubChem (CID 162336563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).