4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide

C19H22F3N7O2 — CID 90155370

About 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide

4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155370) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
• PubChem CID: 90155370
• Molecular Formula: C19H22F3N7O2
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.18
• IUPAC Name: 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NCC(F)F
• InChI: InChI=1S/C19H22F3N7O2/c1-19(2,31)13(20)9-25-18(30)11-8-24-16(7-12(11)23-10-14(21)22)27-15-4-6-29-17(28-15)3-5-26-29/h3-8,13-14,31H,9-10H2,1-2H3,(H,25,30)(H2,23,24,27,28)/t13-/m1/s1
• InChIKey: STWAAKPZLPRYJP-CYBMUJFWSA-N
• XLogP: 2.38
• TPSA: 116.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide (CID 90155370) is 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccn3nccc3n2)cc1NCC(F)F.

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

The InChIKey is STWAAKPZLPRYJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-19(2,31)13(20)9-25-18(30)11-8-24-16(7-12(11)23-10-14(21)22)27-15-4-6-29-17(28-15)3-5-26-29/h3-8,13-14,31H,9-10H2,1-2H3,(H,25,30)(H2,23,24,27,28)/t13-/m1/s1.

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

4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoroethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).