6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid

C22H16FN3O3S — CID 67079375

IUPAC6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H16FN3O3S/c23-15-6-3-13(4-7-15)17-10-18(19-2-1-9-30-19)26-20(17)21(27)25-12-16-8-5-14(11-24-16)22(28)29/h1-11,26H,12H2,(H,25,27)(H,28,29)
InChIKeyOHXFOAONLLKEGW-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.57
Rot. Bonds6

About 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid

6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 67079375) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID67079375
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H16FN3O3S/c23-15-6-3-13(4-7-15)17-10-18(19-2-1-9-30-19)26-20(17)21(27)25-12-16-8-5-14(11-24-16)22(28)29/h1-11,26H,12H2,(H,25,27)(H,28,29)
InChIKeyOHXFOAONLLKEGW-UHFFFAOYSA-N
XLogP4.57
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(S)-2-(carboxyformamido)-7-((5-fluoro-1H-indole-2-carboxamido)methyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 9825492
(7S)-2-[(carboxycarbonyl)amino]-7-({[(5-fluoro-1H-indol-2-yl)carbonyl]amino}methyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 44396184
2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 72945365
6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]-N-hydroxypyridine-3-carboxamide
CID 51039068
4-[[(6-Thiophen-2-ylpyridine-3-carbonyl)amino]methyl]benzoic acid
CID 54760398
methyl 6-[({[3-(4-fluorophenyl)-5-(2-thienyl)-1H-pyrrol-2-yl]carbonyl}amino)methyl]nicotinate
CID 67078580
5-(4-{[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenyl]thio}pyridin-2-yl)-1H-pyrrole-3-carboxylic acid
CID 69810808
US9604977, Example 234
CID 118158654
4-(1-benzothiophene-3-carbonyl)-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 49798331
5-[4-[(3-Fluoropyridine-2-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25026482
3-(Pyridine-2-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 17429875
1-(2-fluorophenyl)-5-hydroxy-7-(thiophen-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 52996002

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 67079375) is 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1.
What is the InChIKey of 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is OHXFOAONLLKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c23-15-6-3-13(4-7-15)17-10-18(19-2-1-9-30-19)26-20(17)21(27)25-12-16-8-5-14(11-24-16)22(28)29/h1-11,26H,12H2,(H,25,27)(H,28,29).
What are the key properties of 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).