2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile

C25H24FN3O3 — CID 129130560

IUPAC2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(OC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C25H24FN3O3/c1-29-24(17-5-7-20(31-2)8-6-17)21(18-3-4-19(13-27)22(26)11-18)12-23(25(29)30)32-15-16-9-10-28-14-16/h3-8,11-12,16,28H,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFKJYQZWPCIVLMG-INIZCTEOSA-N
MW433.48 g/mol
LogP3.73
Rot. Bonds6

About 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile (PubChem CID 129130560) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
PubChem CID129130560
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(OC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C25H24FN3O3/c1-29-24(17-5-7-20(31-2)8-6-17)21(18-3-4-19(13-27)22(26)11-18)12-23(25(29)30)32-15-16-9-10-28-14-16/h3-8,11-12,16,28H,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFKJYQZWPCIVLMG-INIZCTEOSA-N
XLogP3.73
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
CID 118614678
2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
CID 129115545
5-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-(pyrrolidin-3-ylmethylamino)-3-pyridinyl]pyridine-2-carbonitrile
CID 129115525
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
4-[5-(4-aminopiperidin-1-yl)-2-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 118614550
4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 129130555
N-[4-(4-cyano-3-fluorophenyl)-1-methyl-5-(2-methylindazol-5-yl)pyrrol-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]formamide
CID 141476465
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile (CID 129130560) is 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(OC[C@H]3CCNC3)c(=O)n2C)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is FKJYQZWPCIVLMG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-29-24(17-5-7-20(31-2)8-6-17)21(18-3-4-19(13-27)22(26)11-18)12-23(25(29)30)32-15-16-9-10-28-14-16/h3-8,11-12,16,28H,9-10,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile has a molecular weight of 433.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 129130560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).