6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

C22H14ClF3N4O2 — CID 155085344

IUPAC6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H14ClF3N4O2/c23-18-7-6-14(10-17(18)22(24,25)26)21(32)30-16-3-1-2-12(8-16)4-5-13-9-15(20(28)31)11-29-19(13)27/h1-3,6-11H,(H2,27,29)(H2,28,31)(H,30,32)
InChIKeyWWNHSIMQZMRQCD-UHFFFAOYSA-N
MW458.83 g/mol
LogP4.09
Rot. Bonds3

About 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 155085344) has the molecular formula C22H14ClF3N4O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID155085344
Molecular FormulaC22H14ClF3N4O2
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H14ClF3N4O2/c23-18-7-6-14(10-17(18)22(24,25)26)21(32)30-16-3-1-2-12(8-16)4-5-13-9-15(20(28)31)11-29-19(13)27/h1-3,6-11H,(H2,27,29)(H2,28,31)(H,30,32)
InChIKeyWWNHSIMQZMRQCD-UHFFFAOYSA-N
XLogP4.09
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 144862877
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid
CID 88850329
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide;methanethiol;methyl 4-hydroxybutanoate
CID 144862909
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111
6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide
CID 123808078
N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
CID 86293530
6-amino-N-(3-bromophenyl)-5-chloropyridine-3-carboxamide
CID 62154024
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diethylamino)pyrimidine-5-carboxamide
CID 109262564
N-[4-chloro-3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 142343699
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 155085344) is 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is WWNHSIMQZMRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2/c23-18-7-6-14(10-17(18)22(24,25)26)21(32)30-16-3-1-2-12(8-16)4-5-13-9-15(20(28)31)11-29-19(13)27/h1-3,6-11H,(H2,27,29)(H2,28,31)(H,30,32).
What are the key properties of 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 458.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 155085344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).