4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C22H16F2N6O4 — CID 12002048

IUPAC4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1
InChIInChI=1S/C22H16F2N6O4/c23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34)
InChIKeyFNQVSPFLPCLQER-UHFFFAOYSA-N
MW466.40 g/mol
LogP1.96
Rot. Bonds7

About 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 12002048) has the molecular formula C22H16F2N6O4 and a molecular weight of 466.40 g/mol. Its IUPAC name is 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID12002048
Molecular FormulaC22H16F2N6O4
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC Name4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1
InChIInChI=1S/C22H16F2N6O4/c23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34)
InChIKeyFNQVSPFLPCLQER-UHFFFAOYSA-N
XLogP1.96
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-{2-[(3-Fluorobenzyl)carbamoyl]pyridin-4-Yl}-2h-Tetrazol-2-Yl)methyl]benzoic Acid
CID 46225419
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
4-((5-(2-(4-fluorobenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225418
4-((5-(2-(3,4-difluorobenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225437
4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225455
4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225474
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
4-((5-(2-(3-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225473
4-[[3-[2-[(4-Fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]-1,2,4-triazol-1-yl]methyl]cyclohexane-1-carboxylate
CID 72200089
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
(3R)-3-(2,4-difluorophenyl)-3-([1,2,4]triazolo[1,5-a]pyridine-5-carbonylamino)propanoic acid
CID 176491791

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 12002048) is 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1.
What is the InChIKey of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FNQVSPFLPCLQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O4/c23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34).
What are the key properties of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 466.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 12002048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).