3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine

C27H34F2N6OS — CID 121373565

IUPAC3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine
SMILESCNN1CCc2c(c(N3CCCc4cc(-c5sc(C)nc5C)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H34F2N6OS/c1-16-25(37-17(2)31-16)20-13-18-5-4-9-34(24(18)14-21(20)26(28)29)27-22-15-33(30-3)10-6-23(22)35(32-27)19-7-11-36-12-8-19/h13-14,19,26,30H,4-12,15H2,1-3H3
InChIKeyQXDNLZJAOSBKRH-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.49
Rot. Bonds5

About 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine

3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine (PubChem CID 121373565) has the molecular formula C27H34F2N6OS and a molecular weight of 528.67 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine
PubChem CID121373565
Molecular FormulaC27H34F2N6OS
Molecular Weight528.67 g/mol
Exact Mass528.25
IUPAC Name3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine
SMILESCNN1CCc2c(c(N3CCCc4cc(-c5sc(C)nc5C)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H34F2N6OS/c1-16-25(37-17(2)31-16)20-13-18-5-4-9-34(24(18)14-21(20)26(28)29)27-22-15-33(30-3)10-6-23(22)35(32-27)19-7-11-36-12-8-19/h13-14,19,26,30H,4-12,15H2,1-3H3
InChIKeyQXDNLZJAOSBKRH-UHFFFAOYSA-N
XLogP5.49
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine?
The IUPAC name of 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine (CID 121373565) is 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine is CNN1CCc2c(c(N3CCCc4cc(-c5sc(C)nc5C)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine?
The InChIKey is QXDNLZJAOSBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6OS/c1-16-25(37-17(2)31-16)20-13-18-5-4-9-34(24(18)14-21(20)26(28)29)27-22-15-33(30-3)10-6-23(22)35(32-27)19-7-11-36-12-8-19/h13-14,19,26,30H,4-12,15H2,1-3H3.
What are the key properties of 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine?
3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine has a molecular weight of 528.67 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(2,4-dimethyl-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]pyridin-5-amine is sourced from PubChem (CID 121373565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).