6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C29H26FN5O2 — CID 137443335

IUPAC6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(C#N)c[nH]c4=O)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H26FN5O2/c1-17-8-20(11-21(30)9-17)25-15-33-26-6-5-19(23-10-18(13-31)14-34-28(23)36)12-24(26)27(25)29(37)35(2)16-22-4-3-7-32-22/h5-6,8-12,14-15,22,32H,3-4,7,16H2,1-2H3,(H,34,36)/t22-/m0/s1
InChIKeyPMZKYGXBPCJDNN-QFIPXVFZSA-N
MW495.56 g/mol
LogP4.40
Rot. Bonds5

About 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443335) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443335
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(C#N)c[nH]c4=O)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H26FN5O2/c1-17-8-20(11-21(30)9-17)25-15-33-26-6-5-19(23-10-18(13-31)14-34-28(23)36)12-24(26)27(25)29(37)35(2)16-22-4-3-7-32-22/h5-6,8-12,14-15,22,32H,3-4,7,16H2,1-2H3,(H,34,36)/t22-/m0/s1
InChIKeyPMZKYGXBPCJDNN-QFIPXVFZSA-N
XLogP4.40
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-5-methylphenyl)-N-methyl-6-pyrimidin-5-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443615
3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443369
3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443725
3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443616
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-(morpholin-3-ylmethyl)quinoline-4-carboxamide
CID 137443326
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
CID 137443613
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
CID 137443582
2,4,6-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607688
methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate
CID 137443744
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
CID 140762369
4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile
CID 24955522
3,4,5-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607828

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443335) is 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cc(C#N)c[nH]c4=O)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is PMZKYGXBPCJDNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-17-8-20(11-21(30)9-17)25-15-33-26-6-5-19(23-10-18(13-31)14-34-28(23)36)12-24(26)27(25)29(37)35(2)16-22-4-3-7-32-22/h5-6,8-12,14-15,22,32H,3-4,7,16H2,1-2H3,(H,34,36)/t22-/m0/s1.
What are the key properties of 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).