6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid

C19H13F3N2O4S — CID 10047844

IUPAC6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)nc1
InChIInChI=1S/C19H13F3N2O4S/c20-19(21,22)28-15-5-2-11(3-6-15)13-7-16(29-10-13)17(25)24-9-14-4-1-12(8-23-14)18(26)27/h1-8,10H,9H2,(H,24,25)(H,26,27)
InChIKeyGIICSCJPKNEPGF-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.34
Rot. Bonds6

About 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid

6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 10047844) has the molecular formula C19H13F3N2O4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID10047844
Molecular FormulaC19H13F3N2O4S
Molecular Weight422.38 g/mol
Exact Mass422.05
IUPAC Name6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)nc1
InChIInChI=1S/C19H13F3N2O4S/c20-19(21,22)28-15-5-2-11(3-6-15)13-7-16(29-10-13)17(25)24-9-14-4-1-12(8-23-14)18(26)27/h1-8,10H,9H2,(H,24,25)(H,26,27)
InChIKeyGIICSCJPKNEPGF-UHFFFAOYSA-N
XLogP4.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 10047844) is 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)nc1.
What is the InChIKey of 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is GIICSCJPKNEPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S/c20-19(21,22)28-15-5-2-11(3-6-15)13-7-16(29-10-13)17(25)24-9-14-4-1-12(8-23-14)18(26)27/h1-8,10H,9H2,(H,24,25)(H,26,27).
What are the key properties of 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 422.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10047844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).