3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid

C20H18ClF2InN2O2S — CID 171722905

IUPAC3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESCCCn1cc([In]2C(F)=C(Sc3cccc(C(=O)O)c3F)C(C3CC3)=C2Cl)cn1
InChIInChI=1S/C14H9ClF2O2S.C6H9N2.In/c15-6-10(8-4-5-8)12(7-16)20-11-3-1-2-9(13(11)17)14(18)19;1-2-5-8-6-3-4-7-8;/h1-3,8H,4-5H2,(H,18,19);4,6H,2,5H2,1H3;
InChIKeyXPFPNCSYLJBXRP-UHFFFAOYSA-N
MW538.71 g/mol
LogP4.80
Rot. Bonds7

About 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid

3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid (PubChem CID 171722905) has the molecular formula C20H18ClF2InN2O2S and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
PubChem CID171722905
Molecular FormulaC20H18ClF2InN2O2S
Molecular Weight538.71 g/mol
Exact Mass537.98
IUPAC Name3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
SMILESCCCn1cc([In]2C(F)=C(Sc3cccc(C(=O)O)c3F)C(C3CC3)=C2Cl)cn1
InChIInChI=1S/C14H9ClF2O2S.C6H9N2.In/c15-6-10(8-4-5-8)12(7-16)20-11-3-1-2-9(13(11)17)14(18)19;1-2-5-8-6-3-4-7-8;/h1-3,8H,4-5H2,(H,18,19);4,6H,2,5H2,1H3;
InChIKeyXPFPNCSYLJBXRP-UHFFFAOYSA-N
XLogP4.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid (CID 171722905) is 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid is CCCn1cc([In]2C(F)=C(Sc3cccc(C(=O)O)c3F)C(C3CC3)=C2Cl)cn1.
What is the InChIKey of 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
The InChIKey is XPFPNCSYLJBXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2S.C6H9N2.In/c15-6-10(8-4-5-8)12(7-16)20-11-3-1-2-9(13(11)17)14(18)19;1-2-5-8-6-3-4-7-8;/h1-3,8H,4-5H2,(H,18,19);4,6H,2,5H2,1H3;.
What are the key properties of 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid?
3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid has a molecular weight of 538.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 171722905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).