tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C33H33F2N5O4 — CID 138698575

About tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138698575) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 138698575
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(=O)NC(=O)c3ccccc3)cc1F)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C33H33F2N5O4/c1-19-10-9-11-20(2)28(19)40-29(23-18-39(15-14-26(23)38-40)32(43)44-33(3,4)5)22-16-25(35)27(17-24(22)34)36-31(42)37-30(41)21-12-7-6-8-13-21/h6-13,16-17H,14-15,18H2,1-5H3,(H2,36,37,41,42)
• InChIKey: HZLGRJRTCCSKPV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138698575) is tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(=O)NC(=O)c3ccccc3)cc1F)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is HZLGRJRTCCSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-19-10-9-11-20(2)28(19)40-29(23-18-39(15-14-26(23)38-40)32(43)44-33(3,4)5)22-16-25(35)27(17-24(22)34)36-31(42)37-30(41)21-12-7-6-8-13-21/h6-13,16-17H,14-15,18H2,1-5H3,(H2,36,37,41,42).

What are the key properties of tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 601.65 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(benzoylcarbamoylamino)-2,5-difluorophenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138698575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).