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

C44H44F8N10O3 — CID 159007989

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

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 159007989) has the molecular formula C44H44F8N10O3 and a molecular weight of 912.89 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• PubChem CID: 159007989
• Molecular Formula: C44H44F8N10O3
• Molecular Weight: 912.89 g/mol
• Exact Mass: 912.35
• IUPAC Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• SMILES: Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C22H21F4N5O.C12H12FN3.C10H11F3N2O2/c23-14-7-9-15(10-8-14)31-18-6-3-11-29(19(18)12-27-31)20(32)13-30-17-5-2-1-4-16(17)21(28-30)22(24,25)26;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h7-10,12H,1-6,11,13H2;3-6,8,14H,1-2,7H2;1-5H2,(H,16,17)
• InChIKey: JSDSXJPETLRBET-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.89
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 159007989) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The InChIKey is JSDSXJPETLRBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O.C12H12FN3.C10H11F3N2O2/c23-14-7-9-15(10-8-14)31-18-6-3-11-29(19(18)12-27-31)20(32)13-30-17-5-2-1-4-16(17)21(28-30)22(24,25)26;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h7-10,12H,1-6,11,13H2;3-6,8,14H,1-2,7H2;1-5H2,(H,16,17).

What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 912.89 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 159007989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).