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

C31H34F2N6O2 — CID 121365352

IUPACtert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(-c4ccccc4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1
InChIInChI=1S/C31H34F2N6O2/c1-31(2,3)41-30(40)37-14-12-26-25(19-37)29(35-39(26)22-10-6-5-7-11-22)38-13-8-9-20-15-23(21-17-34-36(4)18-21)24(28(32)33)16-27(20)38/h5-7,10-11,15-18,28H,8-9,12-14,19H2,1-4H3
InChIKeyDHRIMKKWQDOZDI-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.59
Rot. Bonds4

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

tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121365352) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121365352
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Nametert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nn(-c4ccccc4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1
InChIInChI=1S/C31H34F2N6O2/c1-31(2,3)41-30(40)37-14-12-26-25(19-37)29(35-39(26)22-10-6-5-7-11-22)38-13-8-9-20-15-23(21-17-34-36(4)18-21)24(28(32)33)16-27(20)38/h5-7,10-11,15-18,28H,8-9,12-14,19H2,1-4H3
InChIKeyDHRIMKKWQDOZDI-UHFFFAOYSA-N
XLogP6.59
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121365352) is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(-c4ccccc4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCC3)cn1.
What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is DHRIMKKWQDOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-31(2,3)41-30(40)37-14-12-26-25(19-37)29(35-39(26)22-10-6-5-7-11-22)38-13-8-9-20-15-23(21-17-34-36(4)18-21)24(28(32)33)16-27(20)38/h5-7,10-11,15-18,28H,8-9,12-14,19H2,1-4H3.
What are the key properties of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121365352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).