6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one

C28H31F2N3O3 — CID 129032171

IUPAC6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(O)c1-c1cccc(C(C)C)c1
InChIInChI=1S/C28H31F2N3O3/c1-4-5-9-22-23(18-8-6-7-17(12-18)16(2)3)26(34)24(27(35)32-22)28(36)33-11-10-19(15-33)25-21(30)13-20(29)14-31-25/h6-8,12-14,16,19H,4-5,9-11,15H2,1-3H3,(H2,32,34,35)
InChIKeyDBUHEXRTLWRNBS-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.52
Rot. Bonds7

About 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one

6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one (PubChem CID 129032171) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one
PubChem CID129032171
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(O)c1-c1cccc(C(C)C)c1
InChIInChI=1S/C28H31F2N3O3/c1-4-5-9-22-23(18-8-6-7-17(12-18)16(2)3)26(34)24(27(35)32-22)28(36)33-11-10-19(15-33)25-21(30)13-20(29)14-31-25/h6-8,12-14,16,19H,4-5,9-11,15H2,1-3H3,(H2,32,34,35)
InChIKeyDBUHEXRTLWRNBS-UHFFFAOYSA-N
XLogP5.52
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
CID 160717003
2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 137370165
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 129032325
6-butyl-5-(N-ethylanilino)-3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 139557830
6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 129032002
3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
CID 137197915
3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 137197898
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137197952
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1R)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137238860
6-butyl-4-hydroxy-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-(N-propylanilino)-1H-pyridin-2-one
CID 139576720
2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
CID 137198146
3-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-(ethoxymethyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
CID 159624060

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one?
The IUPAC name of 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one (CID 129032171) is 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(O)c1-c1cccc(C(C)C)c1.
What is the InChIKey of 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one?
The InChIKey is DBUHEXRTLWRNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-4-5-9-22-23(18-8-6-7-17(12-18)16(2)3)26(34)24(27(35)32-22)28(36)33-11-10-19(15-33)25-21(30)13-20(29)14-31-25/h6-8,12-14,16,19H,4-5,9-11,15H2,1-3H3,(H2,32,34,35).
What are the key properties of 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one?
6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one has a molecular weight of 495.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-4-hydroxy-5-(3-propan-2-ylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 129032171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).