6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide

C18H15F4N5O2 — CID 167512030

IUPAC6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(NCCC#N)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F4N5O2/c1-24-16(28)11-7-14(15(26-9-11)25-4-2-3-23)27-17(29)10-5-12(18(20,21)22)8-13(19)6-10/h5-9H,2,4H2,1H3,(H,24,28)(H,25,26)(H,27,29)
InChIKeyDPKDQDQBEDTRJU-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.18
Rot. Bonds6

About 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide

6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 167512030) has the molecular formula C18H15F4N5O2 and a molecular weight of 409.34 g/mol. Its IUPAC name is 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID167512030
Molecular FormulaC18H15F4N5O2
Molecular Weight409.34 g/mol
Exact Mass409.12
IUPAC Name6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(NCCC#N)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F4N5O2/c1-24-16(28)11-7-14(15(26-9-11)25-4-2-3-23)27-17(29)10-5-12(18(20,21)22)8-13(19)6-10/h5-9H,2,4H2,1H3,(H,24,28)(H,25,26)(H,27,29)
InChIKeyDPKDQDQBEDTRJU-UHFFFAOYSA-N
XLogP3.18
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-[(2-methyl-4-pyridinyl)amino]pyridine-3-carboxamide
CID 167512571
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-methylpyridine-3-carboxamide
CID 176510360
6-(3-fluoro-2-methoxyanilino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
CID 167512453
6-amino-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide;cyclohexylmethanol
CID 167512099
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-(2-oxoquinolin-1-yl)pyridine-3-carboxamide
CID 167512180
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 167512259
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1,3-oxazol-4-ylmethyl)pyridine-3-carboxamide
CID 167512349
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 167512267
3-fluoro-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 71972456
N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512132
5-[(4-fluoro-3,5-dimethylbenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512340
N-(3-cyano-4-fluoro-2-formylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435306

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide (CID 167512030) is 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(NCCC#N)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is DPKDQDQBEDTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O2/c1-24-16(28)11-7-14(15(26-9-11)25-4-2-3-23)27-17(29)10-5-12(18(20,21)22)8-13(19)6-10/h5-9H,2,4H2,1H3,(H,24,28)(H,25,26)(H,27,29).
What are the key properties of 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 409.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanoethylamino)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 167512030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).