6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid

C22H18ClFN4O2S — CID 171722894

IUPAC6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
SMILESCCn1cc(-c2[nH]c3c(F)c(Cl)ccc3c2Sc2cccc(C(=O)O)n2)c(C2CC2)n1
InChIInChI=1S/C22H18ClFN4O2S/c1-2-28-10-13(18(27-28)11-6-7-11)20-21(12-8-9-14(23)17(24)19(12)26-20)31-16-5-3-4-15(25-16)22(29)30/h3-5,8-11,26H,2,6-7H2,1H3,(H,29,30)
InChIKeySARLVADANUNNON-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.97
Rot. Bonds6

About 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid

6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid (PubChem CID 171722894) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
PubChem CID171722894
Molecular FormulaC22H18ClFN4O2S
Molecular Weight456.93 g/mol
Exact Mass456.08
IUPAC Name6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
SMILESCCn1cc(-c2[nH]c3c(F)c(Cl)ccc3c2Sc2cccc(C(=O)O)n2)c(C2CC2)n1
InChIInChI=1S/C22H18ClFN4O2S/c1-2-28-10-13(18(27-28)11-6-7-11)20-21(12-8-9-14(23)17(24)19(12)26-20)31-16-5-3-4-15(25-16)22(29)30/h3-5,8-11,26H,2,6-7H2,1H3,(H,29,30)
InChIKeySARLVADANUNNON-UHFFFAOYSA-N
XLogP5.97
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874679
6-[[6-(2-chlorocyclopropyl)-7-(3-fluoro-1-propylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
CID 174240910
6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylic acid
CID 62240584
3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid
CID 177098004
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874639
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-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874704
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711
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-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid (CID 171722894) is 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid is CCn1cc(-c2[nH]c3c(F)c(Cl)ccc3c2Sc2cccc(C(=O)O)n2)c(C2CC2)n1.
What is the InChIKey of 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is SARLVADANUNNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-2-28-10-13(18(27-28)11-6-7-11)20-21(12-8-9-14(23)17(24)19(12)26-20)31-16-5-3-4-15(25-16)22(29)30/h3-5,8-11,26H,2,6-7H2,1H3,(H,29,30).
What are the key properties of 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid?
6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 456.93 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171722894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).