2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

C42H34Cl2F8N6O3 — CID 160702693

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(C(F)(F)F)c(Cl)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H16ClF4N3O.C12H12FN3.C9H6ClF3O2/c22-17-10-13(3-8-16(17)21(24,25)26)11-20(30)28-9-1-2-18-19(28)12-27-29(18)15-6-4-14(23)5-7-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h3-8,10,12H,1-2,9,11H2;3-6,8,14H,1-2,7H2;1-3H,4H2,(H,14,15)
InChIKeyRQVAFYMPZSGXBQ-UHFFFAOYSA-N
MW893.66 g/mol
LogP10.56
Rot. Bonds6

About 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (PubChem CID 160702693) has the molecular formula C42H34Cl2F8N6O3 and a molecular weight of 893.66 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
PubChem CID160702693
Molecular FormulaC42H34Cl2F8N6O3
Molecular Weight893.66 g/mol
Exact Mass892.19
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(C(F)(F)F)c(Cl)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H16ClF4N3O.C12H12FN3.C9H6ClF3O2/c22-17-10-13(3-8-16(17)21(24,25)26)11-20(30)28-9-1-2-18-19(28)12-27-29(18)15-6-4-14(23)5-7-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h3-8,10,12H,1-2,9,11H2;3-6,8,14H,1-2,7H2;1-3H,4H2,(H,14,15)
InChIKeyRQVAFYMPZSGXBQ-UHFFFAOYSA-N
XLogP10.56
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.66
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)phenyl]acetic acid
CID 157768543
4-(bromomethyl)-1-chloro-2-(trifluoromethyl)benzene;2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;2-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 159223814
2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 160004597
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 160592800
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 161045903
carbon dioxide;2-chloro-1-methyl-4-(trifluoromethyl)benzene;2-[2-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 161527191
2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-methylpropan-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 161661152
3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[(6S)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;(6S)-3-(4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 157707625
3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[(6R)-3-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;(6R)-3-(4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 157707626
2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 158236959
1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride
CID 158969067
tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-chloro-6-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 159679948

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (CID 160702693) is 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(C(F)(F)F)c(Cl)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The InChIKey is RQVAFYMPZSGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O.C12H12FN3.C9H6ClF3O2/c22-17-10-13(3-8-16(17)21(24,25)26)11-20(30)28-9-1-2-18-19(28)12-27-29(18)15-6-4-14(23)5-7-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h3-8,10,12H,1-2,9,11H2;3-6,8,14H,1-2,7H2;1-3H,4H2,(H,14,15).
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine has a molecular weight of 893.66 g/mol, XLogP of 10.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid;2-[3-chloro-4-(trifluoromethyl)phenyl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is sourced from PubChem (CID 160702693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).