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

C22H18F3N7O3 — CID 91154863

IUPAC4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18F3N7O3/c1-11(13-2-4-14(5-3-13)21(34)35)30-19-17-16(31-32-19)18(29-10-28-17)20(33)27-9-12-6-7-26-15(8-12)22(23,24)25/h2-8,10-11H,9H2,1H3,(H,27,33)(H,34,35)(H2,30,31,32)
InChIKeyPQHHHOJVASVOIH-UHFFFAOYSA-N
MW485.43 g/mol
LogP3.57
Rot. Bonds7

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

4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid (PubChem CID 91154863) has the molecular formula C22H18F3N7O3 and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
PubChem CID91154863
Molecular FormulaC22H18F3N7O3
Molecular Weight485.43 g/mol
Exact Mass485.14
IUPAC Name4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18F3N7O3/c1-11(13-2-4-14(5-3-13)21(34)35)30-19-17-16(31-32-19)18(29-10-28-17)20(33)27-9-12-6-7-26-15(8-12)22(23,24)25/h2-8,10-11H,9H2,1H3,(H,27,33)(H,34,35)(H2,30,31,32)
InChIKeyPQHHHOJVASVOIH-UHFFFAOYSA-N
XLogP3.57
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 71016362
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816
N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 160690310
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 143346349
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91445560
4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid (CID 91154863) is 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid is CC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
The InChIKey is PQHHHOJVASVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O3/c1-11(13-2-4-14(5-3-13)21(34)35)30-19-17-16(31-32-19)18(29-10-28-17)20(33)27-9-12-6-7-26-15(8-12)22(23,24)25/h2-8,10-11H,9H2,1H3,(H,27,33)(H,34,35)(H2,30,31,32).
What are the key properties of 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid?
4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid has a molecular weight of 485.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91154863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).