N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine

C39H33Cl3F3N9O3 — CID 159987065

IUPACN-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine
SMILESCc1cnc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1.Cc1cnc(Cl)c(C(=O)Nc2cc(F)ccc2N)c1.Cc1cnc(Cl)c(C(=O)O)c1.Nc1ccc(F)cc1N
InChIInChI=1S/C13H11ClFN3O.C13H9ClFN3.C7H6ClNO2.C6H7FN2/c1-7-4-9(12(14)17-6-7)13(19)18-11-5-8(15)2-3-10(11)16;1-7-4-9(12(14)16-6-7)13-17-10-3-2-8(15)5-11(10)18-13;1-4-2-5(7(10)11)6(8)9-3-4;7-4-1-2-5(8)6(9)3-4/h2-6H,16H2,1H3,(H,18,19);2-6H,1H3,(H,17,18);2-3H,1H3,(H,10,11);1-3H,8-9H2
InChIKeyOGLWVBHLQNFKTL-UHFFFAOYSA-N
MW839.11 g/mol
LogP9.47
Rot. Bonds4

About N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine

N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine (PubChem CID 159987065) has the molecular formula C39H33Cl3F3N9O3 and a molecular weight of 839.11 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine
PubChem CID159987065
Molecular FormulaC39H33Cl3F3N9O3
Molecular Weight839.11 g/mol
Exact Mass837.17
IUPAC NameN-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine
SMILESCc1cnc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1.Cc1cnc(Cl)c(C(=O)Nc2cc(F)ccc2N)c1.Cc1cnc(Cl)c(C(=O)O)c1.Nc1ccc(F)cc1N
InChIInChI=1S/C13H11ClFN3O.C13H9ClFN3.C7H6ClNO2.C6H7FN2/c1-7-4-9(12(14)17-6-7)13(19)18-11-5-8(15)2-3-10(11)16;1-7-4-9(12(14)16-6-7)13-17-10-3-2-8(15)5-11(10)18-13;1-4-2-5(7(10)11)6(8)9-3-4;7-4-1-2-5(8)6(9)3-4/h2-6H,16H2,1H3,(H,18,19);2-6H,1H3,(H,17,18);2-3H,1H3,(H,10,11);1-3H,8-9H2
InChIKeyOGLWVBHLQNFKTL-UHFFFAOYSA-N
XLogP9.47
TPSA211.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.11
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinic acid
CID 11649876
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
6-[[2-(3,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965086
6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145977166
5-chloro-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-3-yl]pyridine-3-carboxylic acid
CID 25060688
6-[[2-[2-(6-Chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-3-carboxylic acid
CID 44197556
ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274100
ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353410
5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353694
5-[4-(Benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353741
5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354027
ethyl 5-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354269

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?
The IUPAC name of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine (CID 159987065) is N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine is Cc1cnc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1.Cc1cnc(Cl)c(C(=O)Nc2cc(F)ccc2N)c1.Cc1cnc(Cl)c(C(=O)O)c1.Nc1ccc(F)cc1N.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?
The InChIKey is OGLWVBHLQNFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O.C13H9ClFN3.C7H6ClNO2.C6H7FN2/c1-7-4-9(12(14)17-6-7)13(19)18-11-5-8(15)2-3-10(11)16;1-7-4-9(12(14)16-6-7)13-17-10-3-2-8(15)5-11(10)18-13;1-4-2-5(7(10)11)6(8)9-3-4;7-4-1-2-5(8)6(9)3-4/h2-6H,16H2,1H3,(H,18,19);2-6H,1H3,(H,17,18);2-3H,1H3,(H,10,11);1-3H,8-9H2.
What are the key properties of N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine?
N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine has a molecular weight of 839.11 g/mol, XLogP of 9.47, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-2-chloro-5-methylpyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;2-(2-chloro-5-methyl-3-pyridinyl)-6-fluoro-1H-benzimidazole;4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 159987065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).