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

C30H28F2N4O3 — CID 139557792

IUPAC3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one
SMILESCCN(c1ccccc1)c1c(-c2cccc(C)c2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
InChIInChI=1S/C30H28F2N4O3/c1-3-36(22-10-5-4-6-11-22)27-26(19-9-7-8-18(2)14-19)34-29(38)24(28(27)37)30(39)35-13-12-20(17-35)25-23(32)15-21(31)16-33-25/h4-11,14-16,20H,3,12-13,17H2,1-2H3,(H2,34,37,38)
InChIKeyCPUBRQORIWZCMI-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.52
Rot. Bonds6

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

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one (PubChem CID 139557792) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one
PubChem CID139557792
Molecular FormulaC30H28F2N4O3
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one
SMILESCCN(c1ccccc1)c1c(-c2cccc(C)c2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
InChIInChI=1S/C30H28F2N4O3/c1-3-36(22-10-5-4-6-11-22)27-26(19-9-7-8-18(2)14-19)34-29(38)24(28(27)37)30(39)35-13-12-20(17-35)25-23(32)15-21(31)16-33-25/h4-11,14-16,20H,3,12-13,17H2,1-2H3,(H2,34,37,38)
InChIKeyCPUBRQORIWZCMI-UHFFFAOYSA-N
XLogP5.52
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-methylphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one (CID 139557792) is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-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-(3-methylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one is CCN(c1ccccc1)c1c(-c2cccc(C)c2)[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-(3-methylphenyl)-1H-pyridin-2-one?
The InChIKey is CPUBRQORIWZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-3-36(22-10-5-4-6-11-22)27-26(19-9-7-8-18(2)14-19)34-29(38)24(28(27)37)30(39)35-13-12-20(17-35)25-23(32)15-21(31)16-33-25/h4-11,14-16,20H,3,12-13,17H2,1-2H3,(H2,34,37,38).
What are the key properties of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one?
3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-6-(3-methylphenyl)-1H-pyridin-2-one has a molecular weight of 530.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-methylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 139557792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).