3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid

C21H16FN3O2S — CID 155279891

IUPAC3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C21H16FN3O2S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-28-20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27)
InChIKeyKUZNBGMMCQRFGM-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.18
Rot. Bonds6

About 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid

3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279891) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279891
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C21H16FN3O2S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-28-20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27)
InChIKeyKUZNBGMMCQRFGM-UHFFFAOYSA-N
XLogP5.18
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid (CID 155279891) is 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is KUZNBGMMCQRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-28-20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27).
What are the key properties of 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).