N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide

C31H39F2N7O2 — CID 169247310

IUPACN-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide
SMILESCC/C(C)=C(/C=C(\N=C(/C)C(F)F)Nc1cc(NC)c(C(=O)NCC#N)cn1)NCc1ccc(OC)cc1C1CCC1
InChIInChI=1S/C31H39F2N7O2/c1-6-19(2)26(37-17-22-10-11-23(42-5)14-24(22)21-8-7-9-21)15-29(39-20(3)30(32)33)40-28-16-27(35-4)25(18-38-28)31(41)36-13-12-34/h10-11,14-16,18,21,30,37H,6-9,13,17H2,1-5H3,(H,36,41)(H2,35,38,40)/b26-19-,29-15+,39-20+
InChIKeyQYUCJWZNYHPEMP-CVKUJKEXSA-N
MW579.70 g/mol
LogP6.11
Rot. Bonds14

About N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide

N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide (PubChem CID 169247310) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide
PubChem CID169247310
Molecular FormulaC31H39F2N7O2
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC NameN-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide
SMILESCC/C(C)=C(/C=C(\N=C(/C)C(F)F)Nc1cc(NC)c(C(=O)NCC#N)cn1)NCc1ccc(OC)cc1C1CCC1
InChIInChI=1S/C31H39F2N7O2/c1-6-19(2)26(37-17-22-10-11-23(42-5)14-24(22)21-8-7-9-21)15-29(39-20(3)30(32)33)40-28-16-27(35-4)25(18-38-28)31(41)36-13-12-34/h10-11,14-16,18,21,30,37H,6-9,13,17H2,1-5H3,(H,36,41)(H2,35,38,40)/b26-19-,29-15+,39-20+
InChIKeyQYUCJWZNYHPEMP-CVKUJKEXSA-N
XLogP6.11
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81239365
2-(2-fluoro-5-methoxyphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-fluoro-5-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163388
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
4-(3-carbamoyl-2-methoxyanilino)-6-(cyclopropanecarbonylamino)-N-ethylpyridine-3-carboxamide
CID 170281200
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119802521
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
CID 171822333
N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
CID 77094958
1-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334428
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]prop-2-enamide
CID 146107018
6-(cyclopropanecarbonylamino)-4-(4-diethylphosphanyl-2-methoxyanilino)pyridine-3-carboxamide
CID 170719834
2-(1-acetylpiperidin-4-yl)oxy-N-[(2-fluorophenyl)methyl]-5-methoxybenzamide
CID 42215995

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide (CID 169247310) is N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide is CC/C(C)=C(/C=C(\N=C(/C)C(F)F)Nc1cc(NC)c(C(=O)NCC#N)cn1)NCc1ccc(OC)cc1C1CCC1.
What is the InChIKey of N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide?
The InChIKey is QYUCJWZNYHPEMP-CVKUJKEXSA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-6-19(2)26(37-17-22-10-11-23(42-5)14-24(22)21-8-7-9-21)15-29(39-20(3)30(32)33)40-28-16-27(35-4)25(18-38-28)31(41)36-13-12-34/h10-11,14-16,18,21,30,37H,6-9,13,17H2,1-5H3,(H,36,41)(H2,35,38,40)/b26-19-,29-15+,39-20+.
What are the key properties of N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide?
N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 6.11, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-6-[[(1Z,3Z)-3-[(2-cyclobutyl-4-methoxyphenyl)methylamino]-1-[(E)-1,1-difluoropropan-2-ylideneamino]-4-methylhexa-1,3-dienyl]amino]-4-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 169247310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).