4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid

C23H20F3N7O3 — CID 91240227

IUPAC4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F3N7O3/c1-12(14-3-5-15(6-4-14)22(35)36)31-20-17-19(33(2)32-20)18(30-11-29-17)21(34)28-10-13-7-8-27-16(9-13)23(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,28,34)(H,31,32)(H,35,36)
InChIKeyLYNDAWKGMWLJMZ-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.58
Rot. Bonds7

About 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid

4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid (PubChem CID 91240227) has the molecular formula C23H20F3N7O3 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
PubChem CID91240227
Molecular FormulaC23H20F3N7O3
Molecular Weight499.45 g/mol
Exact Mass499.16
IUPAC Name4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F3N7O3/c1-12(14-3-5-15(6-4-14)22(35)36)31-20-17-19(33(2)32-20)18(30-11-29-17)21(34)28-10-13-7-8-27-16(9-13)23(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,28,34)(H,31,32)(H,35,36)
InChIKeyLYNDAWKGMWLJMZ-UHFFFAOYSA-N
XLogP3.58
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
(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
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
US10087188, Example 26
CID 121455605
US10759793, Example 79
CID 124125740
2-[(2-Phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyridine-3-carboxylic acid
CID 165415004
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
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705687
5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705688

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid (CID 91240227) is 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid is CC(Nc1nn(C)c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The InChIKey is LYNDAWKGMWLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3/c1-12(14-3-5-15(6-4-14)22(35)36)31-20-17-19(33(2)32-20)18(30-11-29-17)21(34)28-10-13-7-8-27-16(9-13)23(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,28,34)(H,31,32)(H,35,36).
What are the key properties of 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid has a molecular weight of 499.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrazolo[4,5-d]pyrimidin-3-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91240227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).