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

C21H25ClF2N6O2 — CID 139507985

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

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 139507985) has the molecular formula C21H25ClF2N6O2 and a molecular weight of 466.92 g/mol. Its IUPAC name is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 139507985
• Molecular Formula: C21H25ClF2N6O2
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.17
• IUPAC Name: 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(F)CCNc1cc(-c2cnn3cc(Cl)cnc23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C21H25ClF2N6O2/c1-12(23)4-5-25-17-6-16(14-9-29-30-11-13(22)7-27-19(14)30)26-8-15(17)20(31)28-10-18(24)21(2,3)32/h6-9,11-12,18,32H,4-5,10H2,1-3H3,(H,25,26)(H,28,31)/t12?,18-/m1/s1
• InChIKey: DBZKBRHWASVQJE-VMHBGOFLSA-N
• XLogP: 3.44
• TPSA: 104.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 139507985) is 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(F)CCNc1cc(-c2cnn3cc(Cl)cnc23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

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

The InChIKey is DBZKBRHWASVQJE-VMHBGOFLSA-N. The full InChI is InChI=1S/C21H25ClF2N6O2/c1-12(23)4-5-25-17-6-16(14-9-29-30-11-13(22)7-27-19(14)30)26-8-15(17)20(31)28-10-18(24)21(2,3)32/h6-9,11-12,18,32H,4-5,10H2,1-3H3,(H,25,26)(H,28,31)/t12?,18-/m1/s1.

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

6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 466.92 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-4-(3-fluorobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 139507985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).