tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C30H37FN4O4 — CID 138698507

About tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138698507) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 138698507
• Molecular Formula: C30H37FN4O4
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.28
• IUPAC Name: tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CC(=O)Nc1ccc(-c2c3c(nn2-c2c(C)cccc2OCC(C)C)CCN(C(=O)OC(C)(C)C)C3)cc1F
• InChI: InChI=1S/C30H37FN4O4/c1-18(2)17-38-26-10-8-9-19(3)27(26)35-28(21-11-12-25(23(31)15-21)32-20(4)36)22-16-34(14-13-24(22)33-35)29(37)39-30(5,6)7/h8-12,15,18H,13-14,16-17H2,1-7H3,(H,32,36)
• InChIKey: QKKZULPNASZZTC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138698507) is tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(=O)Nc1ccc(-c2c3c(nn2-c2c(C)cccc2OCC(C)C)CCN(C(=O)OC(C)(C)C)C3)cc1F.

What is the InChIKey of tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is QKKZULPNASZZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-18(2)17-38-26-10-8-9-19(3)27(26)35-28(21-11-12-25(23(31)15-21)32-20(4)36)22-16-34(14-13-24(22)33-35)29(37)39-30(5,6)7/h8-12,15,18H,13-14,16-17H2,1-7H3,(H,32,36).

What are the key properties of tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138698507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).