4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid

C21H14F3N7O4 — CID 91116740

IUPAC4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)cc1
InChIInChI=1S/C21H14F3N7O4/c22-21(23,24)13-7-10(5-6-25-13)8-26-19(33)16-14-15(27-9-28-16)17(31-30-14)29-18(32)11-1-3-12(4-2-11)20(34)35/h1-7,9H,8H2,(H,26,33)(H,34,35)(H2,29,30,31,32)
InChIKeyCZSYLTJZRWBJBG-UHFFFAOYSA-N
MW485.38 g/mol
LogP2.65
Rot. Bonds6

About 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid

4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid (PubChem CID 91116740) has the molecular formula C21H14F3N7O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
PubChem CID91116740
Molecular FormulaC21H14F3N7O4
Molecular Weight485.38 g/mol
Exact Mass485.11
IUPAC Name4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)cc1
InChIInChI=1S/C21H14F3N7O4/c22-21(23,24)13-7-10(5-6-25-13)8-26-19(33)16-14-15(27-9-28-16)17(31-30-14)29-18(32)11-1-3-12(4-2-11)20(34)35/h1-7,9H,8H2,(H,26,33)(H,34,35)(H2,29,30,31,32)
InChIKeyCZSYLTJZRWBJBG-UHFFFAOYSA-N
XLogP2.65
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013251
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013433
4-[3-[4-Carboxy-2-fluoro-5-(triazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551034
US11618753, Example 167
CID 155252183
3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 49770145
US11618753, Example 13
CID 139348984
US11618753, Example 273
CID 155252847
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 12002046

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid (CID 91116740) is 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)cc1.
What is the InChIKey of 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is CZSYLTJZRWBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O4/c22-21(23,24)13-7-10(5-6-25-13)8-26-19(33)16-14-15(27-9-28-16)17(31-30-14)29-18(32)11-1-3-12(4-2-11)20(34)35/h1-7,9H,8H2,(H,26,33)(H,34,35)(H2,29,30,31,32).
What are the key properties of 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid?
4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 485.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 91116740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).