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

C31H40F2N6O3 — CID 121365612

IUPACtert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1CCN(c2nn(C3CCOCC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C31H40F2N6O3/c1-19-6-11-38(27-15-24(28(32)33)23(14-22(19)27)20-16-34-36(5)17-20)29-25-18-37(30(40)42-31(2,3)4)10-7-26(25)39(35-29)21-8-12-41-13-9-21/h14-17,19,21,28H,6-13,18H2,1-5H3
InChIKeyBMMLYDBXDAPZBQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP6.51
Rot. Bonds4

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

tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121365612) has the molecular formula C31H40F2N6O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121365612
Molecular FormulaC31H40F2N6O3
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Nametert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1CCN(c2nn(C3CCOCC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)F)c(-c3cnn(C)c3)cc21
InChIInChI=1S/C31H40F2N6O3/c1-19-6-11-38(27-15-24(28(32)33)23(14-22(19)27)20-16-34-36(5)17-20)29-25-18-37(30(40)42-31(2,3)4)10-7-26(25)39(35-29)21-8-12-41-13-9-21/h14-17,19,21,28H,6-13,18H2,1-5H3
InChIKeyBMMLYDBXDAPZBQ-UHFFFAOYSA-N
XLogP6.51
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-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)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121365612) is tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC1CCN(c2nn(C3CCOCC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)F)c(-c3cnn(C)c3)cc21.
What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BMMLYDBXDAPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O3/c1-19-6-11-38(27-15-24(28(32)33)23(14-22(19)27)20-16-34-36(5)17-20)29-25-18-37(30(40)42-31(2,3)4)10-7-26(25)39(35-29)21-8-12-41-13-9-21/h14-17,19,21,28H,6-13,18H2,1-5H3.
What are the key properties of tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(difluoromethyl)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121365612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).