4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide

C31H28N6O2 — CID 168930218

IUPAC4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cncc(-c2ccnc(C(=O)NC3CC3)c2)n1
InChIInChI=1S/C31H28N6O2/c1-19-7-8-24(36-29(38)21-5-4-6-22(13-21)31(2,3)18-32)15-25(19)28-17-33-16-27(37-28)20-11-12-34-26(14-20)30(39)35-23-9-10-23/h4-8,11-17,23H,9-10H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyIMMCLSFRCYKTPL-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.46
Rot. Bonds7

About 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide

4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide (PubChem CID 168930218) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
PubChem CID168930218
Molecular FormulaC31H28N6O2
Molecular Weight516.61 g/mol
Exact Mass516.23
IUPAC Name4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cncc(-c2ccnc(C(=O)NC3CC3)c2)n1
InChIInChI=1S/C31H28N6O2/c1-19-7-8-24(36-29(38)21-5-4-6-22(13-21)31(2,3)18-32)15-25(19)28-17-33-16-27(37-28)20-11-12-34-26(14-20)30(39)35-23-9-10-23/h4-8,11-17,23H,9-10H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyIMMCLSFRCYKTPL-UHFFFAOYSA-N
XLogP5.46
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide with MolForge

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 169024539
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930406
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide
CID 118887177
N-[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 169024706
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide?
The IUPAC name of 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide (CID 168930218) is 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide.
What is the SMILES notation for 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide?
The canonical SMILES for 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cncc(-c2ccnc(C(=O)NC3CC3)c2)n1.
What is the InChIKey of 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide?
The InChIKey is IMMCLSFRCYKTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2/c1-19-7-8-24(36-29(38)21-5-4-6-22(13-21)31(2,3)18-32)15-25(19)28-17-33-16-27(37-28)20-11-12-34-26(14-20)30(39)35-23-9-10-23/h4-8,11-17,23H,9-10H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide?
4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 168930218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).