N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide

C32H44F3N5O4 — CID 70294516

About N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide

N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide (PubChem CID 70294516) has the molecular formula C32H44F3N5O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide
• PubChem CID: 70294516
• Molecular Formula: C32H44F3N5O4
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.33
• IUPAC Name: N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide
• SMILES: C=C(C)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(CNC(=O)CC(C)C)c3)c3c2CCN(C(=O)CO)C3)CC1
• InChI: InChI=1S/C32H44F3N5O4/c1-20(2)13-29(43)36-15-24-14-23(5-6-27(24)32(33,34)35)31-26-18-39(30(44)19-41)12-9-28(26)40(37-31)17-25(42)16-38-10-7-22(8-11-38)21(3)4/h5-6,14,20,22,25,41-42H,3,7-13,15-19H2,1-2,4H3,(H,36,43)
• InChIKey: KTQACHBOLACQJE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 110.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?

The IUPAC name of N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide (CID 70294516) is N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide.

What is the SMILES notation for N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?

The canonical SMILES for N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide is C=C(C)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(CNC(=O)CC(C)C)c3)c3c2CCN(C(=O)CO)C3)CC1.

What is the InChIKey of N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?

The InChIKey is KTQACHBOLACQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N5O4/c1-20(2)13-29(43)36-15-24-14-23(5-6-27(24)32(33,34)35)31-26-18-39(30(44)19-41)12-9-28(26)40(37-31)17-25(42)16-38-10-7-22(8-11-38)21(3)4/h5-6,14,20,22,25,41-42H,3,7-13,15-19H2,1-2,4H3,(H,36,43).

What are the key properties of N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?

N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 619.73 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(2-hydroxyacetyl)-1-[2-hydroxy-3-(4-prop-1-en-2-ylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 70294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).