1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid

C30H19ClF4N4O4 — CID 91163902

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid
SMILESCc1cnc(F)c(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H8ClF3N2O2.C15H11FN2O2/c16-11-6-10(15(17,18)19)7-20-13(11)21-4-3-8-5-9(14(22)23)1-2-12(8)21;1-9-6-13(14(16)17-8-9)18-5-4-10-7-11(15(19)20)2-3-12(10)18/h1-7H,(H,22,23);2-8H,1H3,(H,19,20)
InChIKeyOZPAQZSVYNHEBP-UHFFFAOYSA-N
MW610.95 g/mol
LogP7.57
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid (PubChem CID 91163902) has the molecular formula C30H19ClF4N4O4 and a molecular weight of 610.95 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid
PubChem CID91163902
Molecular FormulaC30H19ClF4N4O4
Molecular Weight610.95 g/mol
Exact Mass610.10
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid
SMILESCc1cnc(F)c(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H8ClF3N2O2.C15H11FN2O2/c16-11-6-10(15(17,18)19)7-20-13(11)21-4-3-8-5-9(14(22)23)1-2-12(8)21;1-9-6-13(14(16)17-8-9)18-5-4-10-7-11(15(19)20)2-3-12(10)18/h1-7H,(H,22,23);2-8H,1H3,(H,19,20)
InChIKeyOZPAQZSVYNHEBP-UHFFFAOYSA-N
XLogP7.57
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
4-(5-chloropyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236161
4,5-Dichloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoic acid
CID 44355662
4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236269
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid
CID 11476666
4-[[2-[2-(6-Chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-methylbenzoic acid
CID 44197693
4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
CID 56953179
1-[5-(Trifluoromethyl)pyridin-2-yl]indole-5-carboxylic acid
CID 59625842
1-(5-fluoropyridin-2-yl)-1H-indole-5-carboxylic acid
CID 59625936
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]indole-5-carboxylic acid
CID 59625981
3-[3-Chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 66676933
3-chloro-4-[[6-(5-fluoro-1H-indol-2-yl)pyrazin-2-yl]amino]benzoic acid
CID 68444448

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid (CID 91163902) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid is Cc1cnc(F)c(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid?
The InChIKey is OZPAQZSVYNHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2.C15H11FN2O2/c16-11-6-10(15(17,18)19)7-20-13(11)21-4-3-8-5-9(14(22)23)1-2-12(8)21;1-9-6-13(14(16)17-8-9)18-5-4-10-7-11(15(19)20)2-3-12(10)18/h1-7H,(H,22,23);2-8H,1H3,(H,19,20).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid has a molecular weight of 610.95 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid is sourced from PubChem (CID 91163902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).