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

C25H20F3N5O5 — CID 91609089

IUPAC2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O5/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyHKSPZQZKGKARAH-UHFFFAOYSA-N
MW527.46 g/mol
LogP3.49
Rot. Bonds8

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

2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 91609089) has the molecular formula C25H20F3N5O5 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID91609089
Molecular FormulaC25H20F3N5O5
Molecular Weight527.46 g/mol
Exact Mass527.14
IUPAC Name2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O5/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyHKSPZQZKGKARAH-UHFFFAOYSA-N
XLogP3.49
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
PI3K|A inhibitor 5
CID 155384203
(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
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396778
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-2-hydroxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71267862
(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078179
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383503
N-cyclopropyl-4-[6-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120
N-cyclopropyl-4-[6-[1-(3-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735121
N-cyclopropyl-4-[6-[1-(4-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735274

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 91609089) is 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HKSPZQZKGKARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 527.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).