6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid

C18H11BrClFN4O2S — CID 118874679

IUPAC6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCn1cc(-n2c(Br)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C18H11BrClFN4O2S/c1-24-8-9(7-22-24)25-15-10(5-6-11(20)14(15)21)16(17(25)19)28-13-4-2-3-12(23-13)18(26)27/h2-8H,1H3,(H,26,27)
InChIKeyLMKZTNHWCHQRSB-UHFFFAOYSA-N
MW481.73 g/mol
LogP5.16
Rot. Bonds4

About 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid

6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (PubChem CID 118874679) has the molecular formula C18H11BrClFN4O2S and a molecular weight of 481.73 g/mol. Its IUPAC name is 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
PubChem CID118874679
Molecular FormulaC18H11BrClFN4O2S
Molecular Weight481.73 g/mol
Exact Mass479.95
IUPAC Name6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCn1cc(-n2c(Br)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C18H11BrClFN4O2S/c1-24-8-9(7-22-24)25-15-10(5-6-11(20)14(15)21)16(17(25)19)28-13-4-2-3-12(23-13)18(26)27/h2-8H,1H3,(H,26,27)
InChIKeyLMKZTNHWCHQRSB-UHFFFAOYSA-N
XLogP5.16
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874704
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874639
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
CID 171722894
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673
1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone
CID 71242755
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
CID 141328510
3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 118094247

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (CID 118874679) is 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is Cn1cc(-n2c(Br)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is LMKZTNHWCHQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClFN4O2S/c1-24-8-9(7-22-24)25-15-10(5-6-11(20)14(15)21)16(17(25)19)28-13-4-2-3-12(23-13)18(26)27/h2-8H,1H3,(H,26,27).
What are the key properties of 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 481.73 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 118874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).