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

C42H36F8N6O5 — CID 158886954

IUPAC1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F4N3O2.C12H12FN3.C9H7F3O3/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,13,14)
InChIKeyJDTBTZCHKUTTJC-UHFFFAOYSA-N
MW856.77 g/mol
LogP9.01
Rot. Bonds8

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

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 158886954) has the molecular formula C42H36F8N6O5 and a molecular weight of 856.77 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID158886954
Molecular FormulaC42H36F8N6O5
Molecular Weight856.77 g/mol
Exact Mass856.26
IUPAC Name1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESFc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F4N3O2.C12H12FN3.C9H7F3O3/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,13,14)
InChIKeyJDTBTZCHKUTTJC-UHFFFAOYSA-N
XLogP9.01
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.77
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 73335727
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 158886954) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is JDTBTZCHKUTTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2.C12H12FN3.C9H7F3O3/c22-15-5-7-16(8-6-15)28-18-2-1-11-27(19(18)13-26-28)20(29)12-14-3-9-17(10-4-14)30-21(23,24)25;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h3-10,13H,1-2,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,13,14).
What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid?
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 856.77 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 158886954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).