1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H32F4N4O3 — CID 10144986

About 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10144986) has the molecular formula C31H32F4N4O3 and a molecular weight of 584.61 g/mol. Its IUPAC name is 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 10144986
• Molecular Formula: C31H32F4N4O3
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.24
• IUPAC Name: 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3coc4cc(F)ccc34)CC2)C1
• InChI: InChI=1S/C31H32F4N4O3/c1-19(40)38-13-10-28-26(17-38)30(21-2-4-22(5-3-21)31(33,34)35)36-39(28)16-24(41)15-37-11-8-20(9-12-37)27-18-42-29-14-23(32)6-7-25(27)29/h2-7,14,18,20,24,41H,8-13,15-17H2,1H3
• InChIKey: WMOVJGHIZPEMGK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 74.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10144986) is 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3coc4cc(F)ccc34)CC2)C1.

What is the InChIKey of 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is WMOVJGHIZPEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O3/c1-19(40)38-13-10-28-26(17-38)30(21-2-4-22(5-3-21)31(33,34)35)36-39(28)16-24(41)15-37-11-8-20(9-12-37)27-18-42-29-14-23(32)6-7-25(27)29/h2-7,14,18,20,24,41H,8-13,15-17H2,1H3.

What are the key properties of 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 584.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(6-fluoro-1-benzofuran-3-yl)piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10144986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).