sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate

C22H17ClFN4NaO2S — CID 118094272

IUPACsodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
SMILESCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)[O-])n3)c3ccc(Cl)c(F)c32)cn1.[Na+]
InChIInChI=1S/C22H18ClFN4O2S.Na/c1-2-27-11-13(10-25-27)28-19(12-6-7-12)21(14-8-9-15(23)18(24)20(14)28)31-17-5-3-4-16(26-17)22(29)30;/h3-5,8-12H,2,6-7H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyCBDCTBZGTWCELF-UHFFFAOYSA-M
MW478.91 g/mol
LogP1.43
Rot. Bonds6

About sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate

sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate (PubChem CID 118094272) has the molecular formula C22H17ClFN4NaO2S and a molecular weight of 478.91 g/mol. Its IUPAC name is sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
PubChem CID118094272
Molecular FormulaC22H17ClFN4NaO2S
Molecular Weight478.91 g/mol
Exact Mass478.06
IUPAC Namesodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
SMILESCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)[O-])n3)c3ccc(Cl)c(F)c32)cn1.[Na+]
InChIInChI=1S/C22H18ClFN4O2S.Na/c1-2-27-11-13(10-25-27)28-19(12-6-7-12)21(14-8-9-15(23)18(24)20(14)28)31-17-5-3-4-16(26-17)22(29)30;/h3-5,8-12H,2,6-7H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyCBDCTBZGTWCELF-UHFFFAOYSA-M
XLogP1.43
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate with MolForge

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Related Compounds

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-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
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
6-[2-bromo-6-chloro-7-fluoro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874679
ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
CID 118104186
CID 118094288
CID 118094288
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
CID 171722894
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
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

Frequently Asked Questions

What is the IUPAC name of sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate?
The IUPAC name of sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate (CID 118094272) is sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate?
The canonical SMILES for sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate is CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)[O-])n3)c3ccc(Cl)c(F)c32)cn1.[Na+].
What is the InChIKey of sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate?
The InChIKey is CBDCTBZGTWCELF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClFN4O2S.Na/c1-2-27-11-13(10-25-27)28-19(12-6-7-12)21(14-8-9-15(23)18(24)20(14)28)31-17-5-3-4-16(26-17)22(29)30;/h3-5,8-12H,2,6-7H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate?
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate is sourced from PubChem (CID 118094272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).