3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C27H32F2N6O2S — CID 121373371

IUPAC3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnc(C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H32F2N6O2S/c1-16-31-14-24(38-16)19-12-17-4-3-8-34(23(17)13-20(19)25(28)29)26-21-15-33(27(36)30-2)9-5-22(21)35(32-26)18-6-10-37-11-7-18/h12-14,18,25H,3-11,15H2,1-2H3,(H,30,36)
InChIKeyDIXIENKMNSAAEF-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.39
Rot. Bonds4

About 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121373371) has the molecular formula C27H32F2N6O2S and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121373371
Molecular FormulaC27H32F2N6O2S
Molecular Weight542.66 g/mol
Exact Mass542.23
IUPAC Name3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnc(C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H32F2N6O2S/c1-16-31-14-24(38-16)19-12-17-4-3-8-34(23(17)13-20(19)25(28)29)26-21-15-33(27(36)30-2)9-5-22(21)35(32-26)18-6-10-37-11-7-18/h12-14,18,25H,3-11,15H2,1-2H3,(H,30,36)
InChIKeyDIXIENKMNSAAEF-UHFFFAOYSA-N
XLogP5.39
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
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 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121373371) is 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnc(C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is DIXIENKMNSAAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2S/c1-16-31-14-24(38-16)19-12-17-4-3-8-34(23(17)13-20(19)25(28)29)26-21-15-33(27(36)30-2)9-5-22(21)35(32-26)18-6-10-37-11-7-18/h12-14,18,25H,3-11,15H2,1-2H3,(H,30,36).
What are the key properties of 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121373371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).