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

C21H18ClFN4O2S — CID 71078418

IUPAC6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H18ClFN4O2S/c1-3-9-26-11-13(10-24-26)27-12(2)20(14-7-8-15(22)18(23)19(14)27)30-17-6-4-5-16(25-17)21(28)29/h4-8,10-11H,3,9H2,1-2H3,(H,28,29)
InChIKeyMNNQNGVLYHGFFX-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.58
Rot. Bonds6

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

6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (PubChem CID 71078418) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
PubChem CID71078418
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H18ClFN4O2S/c1-3-9-26-11-13(10-24-26)27-12(2)20(14-7-8-15(22)18(23)19(14)27)30-17-6-4-5-16(25-17)21(28)29/h4-8,10-11H,3,9H2,1-2H3,(H,28,29)
InChIKeyMNNQNGVLYHGFFX-UHFFFAOYSA-N
XLogP5.58
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874679
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874639
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
CID 118094288
CID 118094288
1-[3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorophenyl]ethanone
CID 159074638
6-chloro-7-fluoro-2-methyl-3-phenylsulfanyl-1-(1-propan-2-ylpyrazol-4-yl)indole
CID 141328510
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874704
1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone
CID 71242755

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (CID 71078418) is 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is CCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is MNNQNGVLYHGFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-3-9-26-11-13(10-24-26)27-12(2)20(14-7-8-15(22)18(23)19(14)27)30-17-6-4-5-16(25-17)21(28)29/h4-8,10-11H,3,9H2,1-2H3,(H,28,29).
What are the key properties of 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 71078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).