4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C24H23ClFN7O3 — CID 139508043

About 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 139508043) has the molecular formula C24H23ClFN7O3 and a molecular weight of 511.95 g/mol. Its IUPAC name is 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 139508043
• Molecular Formula: C24H23ClFN7O3
• Molecular Weight: 511.95 g/mol
• Exact Mass: 511.15
• IUPAC Name: 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C24H23ClFN7O3/c1-24(2,36)20(26)11-30-23(35)17-9-28-18(16-10-31-33-12-14(25)8-29-22(16)33)7-19(17)32-15-5-3-13(4-6-15)21(27)34/h3-10,12,20,36H,11H2,1-2H3,(H2,27,34)(H,28,32)(H,30,35)/t20-/m1/s1
• InChIKey: NUMMHLSBWOVVJM-HXUWFJFHSA-N
• XLogP: 3.13
• TPSA: 147.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.95
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 139508043) is 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnn3cc(Cl)cnc23)cc1Nc1ccc(C(N)=O)cc1.

What is the InChIKey of 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is NUMMHLSBWOVVJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23ClFN7O3/c1-24(2,36)20(26)11-30-23(35)17-9-28-18(16-10-31-33-12-14(25)8-29-22(16)33)7-19(17)32-15-5-3-13(4-6-15)21(27)34/h3-10,12,20,36H,11H2,1-2H3,(H2,27,34)(H,28,32)(H,30,35)/t20-/m1/s1.

What are the key properties of 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 511.95 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 139508043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).