4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide

C26H26FN5O — CID 168930656

IUPAC4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
SMILES[H]/N=C(/N=C/C=C/c1ccc(C)c(-c2ccnc(-c3ccnc(C(=O)NC)c3)c2)c1)C(C)(C)F
InChIInChI=1S/C26H26FN5O/c1-17-7-8-18(6-5-11-32-25(28)26(2,3)27)14-21(17)19-9-12-30-22(15-19)20-10-13-31-23(16-20)24(33)29-4/h5-16,28H,1-4H3,(H,29,33)/b6-5+,28-25+,32-11+
InChIKeyYDMGKHSUQPEKCM-KXWUXODBSA-N
MW443.53 g/mol
LogP5.29
Rot. Bonds6

About 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide

4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide (PubChem CID 168930656) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
PubChem CID168930656
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
SMILES[H]/N=C(/N=C/C=C/c1ccc(C)c(-c2ccnc(-c3ccnc(C(=O)NC)c3)c2)c1)C(C)(C)F
InChIInChI=1S/C26H26FN5O/c1-17-7-8-18(6-5-11-32-25(28)26(2,3)27)14-21(17)19-9-12-30-22(15-19)20-10-13-31-23(16-20)24(33)29-4/h5-16,28H,1-4H3,(H,29,33)/b6-5+,28-25+,32-11+
InChIKeyYDMGKHSUQPEKCM-KXWUXODBSA-N
XLogP5.29
TPSA91.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-[[amino-(5-cyclopropylpyridazin-3-yl)methylidene]amino]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide
CID 176565447
4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 168930703
4-[4-(5-amino-2-methylphenyl)-2-pyridinyl]-N-cyclopropylpyridine-2-carboxamide
CID 168928933
N-methyl-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]pyridine-2-carboxamide
CID 168930262
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
N-methyl-4-[6-[2-methyl-5-(methylamino)phenyl]pyrazin-2-yl]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 168930113
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
N-[3-[3-amino-5-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565448
N-methyl-4-[2-(2-methylphenyl)ethylamino]pyridine-2-carboxamide
CID 112722856
4-[6-(5-amino-4-fluoro-2-methylphenyl)pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168928827
4-[5-ethyl-2-[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]-4-pyridinyl]-N-methylpyridine-2-carboxamide
CID 168930705
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-N-methylpyridine-2-carboxamide
CID 114155484

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide (CID 168930656) is 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide is [H]/N=C(/N=C/C=C/c1ccc(C)c(-c2ccnc(-c3ccnc(C(=O)NC)c3)c2)c1)C(C)(C)F.
What is the InChIKey of 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
The InChIKey is YDMGKHSUQPEKCM-KXWUXODBSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-7-8-18(6-5-11-32-25(28)26(2,3)27)14-21(17)19-9-12-30-22(15-19)20-10-13-31-23(16-20)24(33)29-4/h5-16,28H,1-4H3,(H,29,33)/b6-5+,28-25+,32-11+.
What are the key properties of 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide?
4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(E)-3-(2-fluoro-2-methylpropanimidoyl)iminoprop-1-enyl]-2-methylphenyl]-2-pyridinyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 168930656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).