5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid

C18H13F3N2O3S — CID 71035801

IUPAC5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(C3C=CC=CC3)c(C(F)(F)F)s2)cn1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)15-12(10-4-2-1-3-5-10)8-14(27-15)16(24)23-11-6-7-13(17(25)26)22-9-11/h1-4,6-10H,5H2,(H,23,24)(H,25,26)
InChIKeyYACBVMBQLZJUNR-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.71
Rot. Bonds4

About 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid

5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 71035801) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID71035801
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(C3C=CC=CC3)c(C(F)(F)F)s2)cn1
InChIInChI=1S/C18H13F3N2O3S/c19-18(20,21)15-12(10-4-2-1-3-5-10)8-14(27-15)16(24)23-11-6-7-13(17(25)26)22-9-11/h1-4,6-10H,5H2,(H,23,24)(H,25,26)
InChIKeyYACBVMBQLZJUNR-UHFFFAOYSA-N
XLogP4.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 71035801) is 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NC(=O)c2cc(C3C=CC=CC3)c(C(F)(F)F)s2)cn1.
What is the InChIKey of 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is YACBVMBQLZJUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c19-18(20,21)15-12(10-4-2-1-3-5-10)8-14(27-15)16(24)23-11-6-7-13(17(25)26)22-9-11/h1-4,6-10H,5H2,(H,23,24)(H,25,26).
What are the key properties of 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid?
5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 394.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclohexa-2,4-dien-1-yl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 71035801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).