3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one

C27H26F2N6O3 — CID 139557766

About 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one (PubChem CID 139557766) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one
• PubChem CID: 139557766
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one
• SMILES: CCN(c1ccccc1)c1c(-c2ccn(C)n2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
• InChI: InChI=1S/C27H26F2N6O3/c1-3-35(18-7-5-4-6-8-18)24-23(20-10-11-33(2)32-20)31-26(37)21(25(24)36)27(38)34-12-9-16(15-34)22-19(29)13-17(28)14-30-22/h4-8,10-11,13-14,16H,3,9,12,15H2,1-2H3,(H2,31,36,37)
• InChIKey: RRYVYZHEAMSLAW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one?

The IUPAC name of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one (CID 139557766) is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one?

The canonical SMILES for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one is CCN(c1ccccc1)c1c(-c2ccn(C)n2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O.

What is the InChIKey of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one?

The InChIKey is RRYVYZHEAMSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-3-35(18-7-5-4-6-8-18)24-23(20-10-11-33(2)32-20)31-26(37)21(25(24)36)27(38)34-12-9-16(15-34)22-19(29)13-17(28)14-30-22/h4-8,10-11,13-14,16H,3,9,12,15H2,1-2H3,(H2,31,36,37).

What are the key properties of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one?

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one has a molecular weight of 520.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 139557766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).