4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid

C26H22FN5O4 — CID 160573810

IUPAC4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1
InChIInChI=1S/C26H22FN5O4/c1-15(2)32-14-28-31-24(32)21-4-3-5-23(29-21)30-25(34)19-12-16(6-11-20(19)27)13-22(33)17-7-9-18(10-8-17)26(35)36/h3-12,14-15H,13H2,1-2H3,(H,35,36)(H,29,30,34)
InChIKeyWXXYGGMEOLGZOB-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.44
Rot. Bonds8

About 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid

4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid (PubChem CID 160573810) has the molecular formula C26H22FN5O4 and a molecular weight of 487.49 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid
PubChem CID160573810
Molecular FormulaC26H22FN5O4
Molecular Weight487.49 g/mol
Exact Mass487.17
IUPAC Name4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1
InChIInChI=1S/C26H22FN5O4/c1-15(2)32-14-28-31-24(32)21-4-3-5-23(29-21)30-25(34)19-12-16(6-11-20(19)27)13-22(33)17-7-9-18(10-8-17)26(35)36/h3-12,14-15H,13H2,1-2H3,(H,35,36)(H,29,30,34)
InChIKeyWXXYGGMEOLGZOB-UHFFFAOYSA-N
XLogP4.44
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
US11345676, Example 10
CID 135347718
US11345676, Example 21
CID 135347906
US11345676, Example 9
CID 135347945
US11345676, Example 27
CID 135348133

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid?
The IUPAC name of 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid (CID 160573810) is 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid?
The canonical SMILES for 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(C(=O)O)cc3)ccc2F)n1.
What is the InChIKey of 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid?
The InChIKey is WXXYGGMEOLGZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O4/c1-15(2)32-14-28-31-24(32)21-4-3-5-23(29-21)30-25(34)19-12-16(6-11-20(19)27)13-22(33)17-7-9-18(10-8-17)26(35)36/h3-12,14-15H,13H2,1-2H3,(H,35,36)(H,29,30,34).
What are the key properties of 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid?
4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid has a molecular weight of 487.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoic acid is sourced from PubChem (CID 160573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).