2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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

C₄₂H₃₄Cl₂F₈N₆O₅ — CID 162114886

About 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 162114886) has the molecular formula C₄₂H₃₄Cl₂F₈N₆O₅ and a molecular weight of 925.66 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 Name: 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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: 162114886
• Molecular Formula: C₄₂H₃₄Cl₂F₈N₆O₅
• Molecular Weight: 925.66 g/mol
• Exact Mass: 924.18
• IUPAC Name: 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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
• SMILES: Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(Cl)c(OC(F)(F)F)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(Cl)c(OC(F)(F)F)c1
• InChI: InChI=1S/C21H16ClF4N3O2.C12H12FN3.C9H6ClF3O3/c22-16-8-3-13(10-19(16)31-21(24,25)26)11-20(30)28-9-1-2-17-18(28)12-27-29(17)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;10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h3-8,10,12H,1-2,9,11H2;3-6,8,14H,1-2,7H2;1-3H,4H2,(H,14,15)
• InChIKey: ZGQCIKKYHFWSBS-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.66
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 162114886) is 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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(Cl)c(OC(F)(F)F)c1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(Cl)c(OC(F)(F)F)c1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 ZGQCIKKYHFWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2.C12H12FN3.C9H6ClF3O3/c22-16-8-3-13(10-19(16)31-21(24,25)26)11-20(30)28-9-1-2-17-18(28)12-27-29(17)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;10-6-2-1-5(4-8(14)15)3-7(6)16-9(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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 925.66 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid;2-[4-chloro-3-(trifluoromethoxy)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 162114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162114886 — identifiers, structure, computed properties (public domain)

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