5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C31H26F2N10O6 — CID 158375832

IUPAC5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F
InChIInChI=1S/C16H14FN5O3.C15H12FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)12-6-13(15(24)25-2)22-16(21-12)19-8-20-22;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21/h3-6,8H,7H2,1-2H3,(H,18,23);2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
InChIKeyGVEIKDJOSSSZPT-UHFFFAOYSA-N
MW672.61 g/mol
LogP2.49
Rot. Bonds8

About 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 158375832) has the molecular formula C31H26F2N10O6 and a molecular weight of 672.61 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID158375832
Molecular FormulaC31H26F2N10O6
Molecular Weight672.61 g/mol
Exact Mass672.20
IUPAC Name5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F
InChIInChI=1S/C16H14FN5O3.C15H12FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)12-6-13(15(24)25-2)22-16(21-12)19-8-20-22;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21/h3-6,8H,7H2,1-2H3,(H,18,23);2-5,7H,6H2,1H3,(H,17,22)(H,23,24)
InChIKeyGVEIKDJOSSSZPT-UHFFFAOYSA-N
XLogP2.49
TPSA207.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

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Related Compounds

4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 12001885
4-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 12002048
Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 25054040
Methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25054041
Ethyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25054042
3-Fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057677
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057943
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25057945
Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25057946
5-[(3,4-Difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 58916604
Methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 58916611
5-(3,4-Difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid methyl ester
CID 58916650

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 158375832) is 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is GVEIKDJOSSSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3.C15H12FN5O3/c1-9-5-10(3-4-11(9)17)7-18-14(23)12-6-13(15(24)25-2)22-16(21-12)19-8-20-22;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21/h3-6,8H,7H2,1-2H3,(H,18,23);2-5,7H,6H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 672.61 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 158375832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).