3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide

C13H10ClF3N4O — CID 58155043

IUPAC3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1ccncc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c1-18-12(22)7-2-3-19-6-10(7)21-9-4-11(14)20-5-8(9)13(15,16)17/h2-6H,1H3,(H,18,22)(H,20,21)
InChIKeyHZECJORHYYLIBI-UHFFFAOYSA-N
MW330.70 g/mol
LogP3.25
Rot. Bonds3

About 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide

3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide (PubChem CID 58155043) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide
PubChem CID58155043
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1ccncc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c1-18-12(22)7-2-3-19-6-10(7)21-9-4-11(14)20-5-8(9)13(15,16)17/h2-6H,1H3,(H,18,22)(H,20,21)
InChIKeyHZECJORHYYLIBI-UHFFFAOYSA-N
XLogP3.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide
CID 58155019
N-methyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 58243648
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);3-methylpyridin-2-amine
CID 157235212
2-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 141455583
4-[[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]pyridine-3-carboxamide
CID 123575616
4-amino-N,N,3-trimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N,3-trimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
CID 159615965
1-methyl-3-[4-(trifluoromethyl)-3-pyridinyl]urea
CID 2726846
N-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 87259623
1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
CID 139628871
3-[4-methyl-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062675
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062553
5-amino-1,3-dihydroinden-2-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;5-fluoro-N-methyl-2-[[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 157226376

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide (CID 58155043) is 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide is CNC(=O)c1ccncc1Nc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide?
The InChIKey is HZECJORHYYLIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c1-18-12(22)7-2-3-19-6-10(7)21-9-4-11(14)20-5-8(9)13(15,16)17/h2-6H,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide?
3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide has a molecular weight of 330.70 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 58155043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).