4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid

C19H14Cl2FN3O2 — CID 123749757

IUPAC4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCC(Cl)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C19H14Cl2FN3O2/c1-10(20)13-9-24-17(12-6-11(21)2-3-15(12)22)7-18(13)25-16-4-5-23-8-14(16)19(26)27/h2-10H,1H3,(H,26,27)(H,23,24,25)
InChIKeyNVYNVTCAVJHACT-UHFFFAOYSA-N
MW406.24 g/mol
LogP5.68
Rot. Bonds5

About 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid

4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 123749757) has the molecular formula C19H14Cl2FN3O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID123749757
Molecular FormulaC19H14Cl2FN3O2
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCC(Cl)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O
InChIInChI=1S/C19H14Cl2FN3O2/c1-10(20)13-9-24-17(12-6-11(21)2-3-15(12)22)7-18(13)25-16-4-5-23-8-14(16)19(26)27/h2-10H,1H3,(H,26,27)(H,23,24,25)
InChIKeyNVYNVTCAVJHACT-UHFFFAOYSA-N
XLogP5.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.24
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rupatadine Impurity 43
CID 10456190
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
Synthesis of 4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropenyl-4-pyridyl]amino]-N-(2-hydroxy-1,1-dimethyl-ethyl)pyridine-3-carboxamide
CID 118211328
Synthesis of (S)-4-(2-(5-chloro-2-fluorophenyl)-5-(prop-1-en-2-yl)pyridin-4-ylamino)-N-(1-hydroxypropan-2-yl)nicotinamide
CID 118219049
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
4-[[2-(5-Chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118211440
6-[[[1-(3-Chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
CID 23626000
4-[(4-Tert-butylbenzoyl)amino]-6-chloropyridine-3-carboxylic acid
CID 162654125
4-[[2-(5-Chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide
CID 171350881
2-[(6-Chloroquinolin-4-yl)amino]benzoic acid
CID 96453828
4-[(4-Tert-butylphenyl)methylamino]-6-chloropyridine-3-carboxylic acid
CID 172439288
6-Chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid
CID 2241639

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 123749757) is 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is CC(Cl)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is NVYNVTCAVJHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O2/c1-10(20)13-9-24-17(12-6-11(21)2-3-15(12)22)7-18(13)25-16-4-5-23-8-14(16)19(26)27/h2-10H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 406.24 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 123749757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).