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

C31H40F2N4O3S — CID 162615657

IUPACtert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1ccc(-c2cc3c(cc2C(F)F)N(C2NN(C4CCOCC4)C4=C2CN(C(=O)OC(C)(C)C)CC4)CCC3)s1
InChIInChI=1S/C31H40F2N4O3S/c1-19-7-8-27(41-19)22-16-20-6-5-12-36(26(20)17-23(22)28(32)33)29-24-18-35(30(38)40-31(2,3)4)13-9-25(24)37(34-29)21-10-14-39-15-11-21/h7-8,16-17,21,28-29,34H,5-6,9-15,18H2,1-4H3
InChIKeyBKRYZCBUIXIZLJ-UHFFFAOYSA-N
MW586.75 g/mol
LogP6.63
Rot. Bonds4

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

tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 162615657) has the molecular formula C31H40F2N4O3S and a molecular weight of 586.75 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID162615657
Molecular FormulaC31H40F2N4O3S
Molecular Weight586.75 g/mol
Exact Mass586.28
IUPAC Nametert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1ccc(-c2cc3c(cc2C(F)F)N(C2NN(C4CCOCC4)C4=C2CN(C(=O)OC(C)(C)C)CC4)CCC3)s1
InChIInChI=1S/C31H40F2N4O3S/c1-19-7-8-27(41-19)22-16-20-6-5-12-36(26(20)17-23(22)28(32)33)29-24-18-35(30(38)40-31(2,3)4)13-9-25(24)37(34-29)21-10-14-39-15-11-21/h7-8,16-17,21,28-29,34H,5-6,9-15,18H2,1-4H3
InChIKeyBKRYZCBUIXIZLJ-UHFFFAOYSA-N
XLogP6.63
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 162615657) is tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1ccc(-c2cc3c(cc2C(F)F)N(C2NN(C4CCOCC4)C4=C2CN(C(=O)OC(C)(C)C)CC4)CCC3)s1.
What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BKRYZCBUIXIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N4O3S/c1-19-7-8-27(41-19)22-16-20-6-5-12-36(26(20)17-23(22)28(32)33)29-24-18-35(30(38)40-31(2,3)4)13-9-25(24)37(34-29)21-10-14-39-15-11-21/h7-8,16-17,21,28-29,34H,5-6,9-15,18H2,1-4H3.
What are the key properties of tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 586.75 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 162615657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).