tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

C32H41F2N5O4 — CID 134477633

About tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate

tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (PubChem CID 134477633) has the molecular formula C32H41F2N5O4 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
• PubChem CID: 134477633
• Molecular Formula: C32H41F2N5O4
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
• SMILES: COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3nn(C4CCCCO4)cc3c2CCN1CC(F)F
• InChI: InChI=1S/C32H41F2N5O4/c1-32(2,3)43-31(40)38-16-21(17-38)35-20-8-9-24(27(15-20)41-4)30-23-10-11-26-25(22(23)12-13-37(30)19-28(33)34)18-39(36-26)29-7-5-6-14-42-29/h8-11,15,18,21,28-30,35H,5-7,12-14,16-17,19H2,1-4H3
• InChIKey: QDXOKZJIGPFPJK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate (CID 134477633) is tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is COc1cc(NC2CN(C(=O)OC(C)(C)C)C2)ccc1C1c2ccc3nn(C4CCCCO4)cc3c2CCN1CC(F)F.

What is the InChIKey of tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?

The InChIKey is QDXOKZJIGPFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N5O4/c1-32(2,3)43-31(40)38-16-21(17-38)35-20-8-9-24(27(15-20)41-4)30-23-10-11-26-25(22(23)12-13-37(30)19-28(33)34)18-39(36-26)29-7-5-6-14-42-29/h8-11,15,18,21,28-30,35H,5-7,12-14,16-17,19H2,1-4H3.

What are the key properties of tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate?

tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate is sourced from PubChem (CID 134477633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).