tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C31H42F2N6O4S — CID 121376951

About tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121376951) has the molecular formula C31H42F2N6O4S and a molecular weight of 632.78 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 121376951
• Molecular Formula: C31H42F2N6O4S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.30
• IUPAC Name: tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cc1c(-c2cc3c(cc2C(F)F)N(c2nn(C4CCS(O)(O)CC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cnn1C
• InChI: InChI=1S/C31H42F2N6O4S/c1-19-24(17-34-36(19)5)22-15-20-7-6-11-38(27(20)16-23(22)28(32)33)29-25-18-37(30(40)43-31(2,3)4)12-8-26(25)39(35-29)21-9-13-44(41,42)14-10-21/h15-17,21,28,41-42H,6-14,18H2,1-5H3
• InChIKey: OXLZPEZTOABOHL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 108.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121376951) is tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1c(-c2cc3c(cc2C(F)F)N(c2nn(C4CCS(O)(O)CC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cnn1C.

What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is OXLZPEZTOABOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N6O4S/c1-19-24(17-34-36(19)5)22-15-20-7-6-11-38(27(20)16-23(22)28(32)33)29-25-18-37(30(40)43-31(2,3)4)12-8-26(25)39(35-29)21-9-13-44(41,42)14-10-21/h15-17,21,28,41-42H,6-14,18H2,1-5H3.

What are the key properties of tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 632.78 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dihydroxythian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).