tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate

C32H30F4N4O3 — CID 161377964

About tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate

tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate (PubChem CID 161377964) has the molecular formula C32H30F4N4O3 and a molecular weight of 594.61 g/mol. Its IUPAC name is tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate
• PubChem CID: 161377964
• Molecular Formula: C32H30F4N4O3
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.23
• IUPAC Name: tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate
• SMILES: CC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(CNC(=O)OC(C)(C)C)cc2C1
• InChI: InChI=1S/C32H30F4N4O3/c1-18-11-24-15-23(17-38-30(42)43-31(2,3)4)39-40(24)29(21-7-8-25(26(33)14-21)32(34,35)36)28(18)27(41)13-19-5-6-22-16-37-10-9-20(22)12-19/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,38,42)
• InChIKey: VRIDHHIGYAVYCT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate (CID 161377964) is tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate is CC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(CNC(=O)OC(C)(C)C)cc2C1.

What is the InChIKey of tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate?

The InChIKey is VRIDHHIGYAVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O3/c1-18-11-24-15-23(17-38-30(42)43-31(2,3)4)39-40(24)29(21-7-8-25(26(33)14-21)32(34,35)36)28(18)27(41)13-19-5-6-22-16-37-10-9-20(22)12-19/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,38,42).

What are the key properties of tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate?

tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate has a molecular weight of 594.61 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-2-yl]methyl]carbamate is sourced from PubChem (CID 161377964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).