tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate

C31H40F2N6O3 — CID 156757615

About tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate (PubChem CID 156757615) has the molecular formula C31H40F2N6O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate
• PubChem CID: 156757615
• Molecular Formula: C31H40F2N6O3
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate
• SMILES: CC1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cn2)N1CC(F)F
• InChI: InChI=1S/C31H40F2N6O3/c1-19-13-23-22(9-11-26-24(23)15-35-39(26)28-7-5-6-12-41-28)29(38(19)18-27(32)33)25-10-8-20(14-34-25)36-21-16-37(17-21)30(40)42-31(2,3)4/h8-11,14-15,19,21,27-29,36H,5-7,12-13,16-18H2,1-4H3/t19?,28?,29-/m0/s1
• InChIKey: GKPCMUOUWFZNAC-UBVVFSAUSA-N
• XLogP: 5.76
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate (CID 156757615) is tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate is CC1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cn2)N1CC(F)F.

What is the InChIKey of tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate?

The InChIKey is GKPCMUOUWFZNAC-UBVVFSAUSA-N. The full InChI is InChI=1S/C31H40F2N6O3/c1-19-13-23-22(9-11-26-24(23)15-35-39(26)28-7-5-6-12-41-28)29(38(19)18-27(32)33)25-10-8-20(14-34-25)36-21-16-37(17-21)30(40)42-31(2,3)4/h8-11,14-15,19,21,27-29,36H,5-7,12-13,16-18H2,1-4H3/t19?,28?,29-/m0/s1.

What are the key properties of tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[(6S)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 156757615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).