N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

C22H27F2N7O3 — CID 90155243

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155243) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
• PubChem CID: 90155243
• Molecular Formula: C22H27F2N7O3
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.21
• IUPAC Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCOCC1
• InChI: InChI=1S/C22H27F2N7O3/c1-22(2,33)17(24)11-26-21(32)14-10-25-18(9-16(14)28-13-4-7-34-8-5-13)29-20-15(23)12-31-19(30-20)3-6-27-31/h3,6,9-10,12-13,17,33H,4-5,7-8,11H2,1-2H3,(H,26,32)(H2,25,28,29,30)/t17-/m1/s1
• InChIKey: IKZFNDWABKJPRO-QGZVFWFLSA-N
• XLogP: 2.44
• TPSA: 125.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 90155243) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCOCC1.

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

The InChIKey is IKZFNDWABKJPRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27F2N7O3/c1-22(2,33)17(24)11-26-21(32)14-10-25-18(9-16(14)28-13-4-7-34-8-5-13)29-20-15(23)12-31-19(30-20)3-6-27-31/h3,6,9-10,12-13,17,33H,4-5,7-8,11H2,1-2H3,(H,26,32)(H2,25,28,29,30)/t17-/m1/s1.

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

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).