3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid

C25H22ClFN4O3S — CID 166729772

IUPAC3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESNC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C25H22ClFN4O3S/c26-15-8-9-17-19(11-15)31(16-12-29-30(13-16)10-2-5-21(28)32)23(14-6-7-14)24(17)35-20-4-1-3-18(22(20)27)25(33)34/h1,3-4,8-9,11-14H,2,5-7,10H2,(H2,28,32)(H,33,34)
InChIKeyJHUGQIVPIXWRKS-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.61
Rot. Bonds9

About 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid

3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid (PubChem CID 166729772) has the molecular formula C25H22ClFN4O3S and a molecular weight of 512.99 g/mol. Its IUPAC name is 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
PubChem CID166729772
Molecular FormulaC25H22ClFN4O3S
Molecular Weight512.99 g/mol
Exact Mass512.11
IUPAC Name3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESNC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C25H22ClFN4O3S/c26-15-8-9-17-19(11-15)31(16-12-29-30(13-16)10-2-5-21(28)32)23(14-6-7-14)24(17)35-20-4-1-3-18(22(20)27)25(33)34/h1,3-4,8-9,11-14H,2,5-7,10H2,(H2,28,32)(H,33,34)
InChIKeyJHUGQIVPIXWRKS-UHFFFAOYSA-N
XLogP5.61
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
CID 118094288
CID 118094288
3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 174240900
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874639
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
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 118874704

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid (CID 166729772) is 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid is NC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The InChIKey is JHUGQIVPIXWRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3S/c26-15-8-9-17-19(11-15)31(16-12-29-30(13-16)10-2-5-21(28)32)23(14-6-7-14)24(17)35-20-4-1-3-18(22(20)27)25(33)34/h1,3-4,8-9,11-14H,2,5-7,10H2,(H2,28,32)(H,33,34).
What are the key properties of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid?
3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid has a molecular weight of 512.99 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 166729772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).