3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid

C25H21ClF2N4O3S — CID 118094273

IUPAC3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESNC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C25H21ClF2N4O3S/c26-17-9-8-16-23(21(17)28)32(14-11-30-31(12-14)10-2-5-19(29)33)22(13-6-7-13)24(16)36-18-4-1-3-15(20(18)27)25(34)35/h1,3-4,8-9,11-13H,2,5-7,10H2,(H2,29,33)(H,34,35)
InChIKeyGQVSMWUXZKOCGP-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.75
Rot. Bonds9

About 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid

3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid (PubChem CID 118094273) has the molecular formula C25H21ClF2N4O3S and a molecular weight of 530.98 g/mol. Its IUPAC name is 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid
PubChem CID118094273
Molecular FormulaC25H21ClF2N4O3S
Molecular Weight530.98 g/mol
Exact Mass530.10
IUPAC Name3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESNC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C25H21ClF2N4O3S/c26-17-9-8-16-23(21(17)28)32(14-11-30-31(12-14)10-2-5-19(29)33)22(13-6-7-13)24(16)36-18-4-1-3-15(20(18)27)25(34)35/h1,3-4,8-9,11-13H,2,5-7,10H2,(H2,29,33)(H,34,35)
InChIKeyGQVSMWUXZKOCGP-UHFFFAOYSA-N
XLogP5.75
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid (CID 118094273) is 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-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-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid is NC(=O)CCCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid?
The InChIKey is GQVSMWUXZKOCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O3S/c26-17-9-8-16-23(21(17)28)32(14-11-30-31(12-14)10-2-5-19(29)33)22(13-6-7-13)24(16)36-18-4-1-3-15(20(18)27)25(34)35/h1,3-4,8-9,11-13H,2,5-7,10H2,(H2,29,33)(H,34,35).
What are the key properties of 3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid?
3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid has a molecular weight of 530.98 g/mol, XLogP of 5.75, 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-cyclopropyl-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 118094273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).