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

C29H34F2N6O2S — CID 121382913

IUPAC3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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(C6CC6)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C29H34F2N6O2S/c1-32-29(38)35-10-6-23-22(16-35)27(34-37(23)19-7-11-39-12-8-19)36-9-2-3-18-13-20(21(26(30)31)14-24(18)36)25-15-33-28(40-25)17-4-5-17/h13-15,17,19,26H,2-12,16H2,1H3,(H,32,38)
InChIKeyZGHKQJSRZUTBKB-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.95
Rot. Bonds5

About 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121382913) has the molecular formula C29H34F2N6O2S and a molecular weight of 568.69 g/mol. Its IUPAC name is 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 CID121382913
Molecular FormulaC29H34F2N6O2S
Molecular Weight568.69 g/mol
Exact Mass568.24
IUPAC Name3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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(C6CC6)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C29H34F2N6O2S/c1-32-29(38)35-10-6-23-22(16-35)27(34-37(23)19-7-11-39-12-8-19)36-9-2-3-18-13-20(21(26(30)31)14-24(18)36)25-15-33-28(40-25)17-4-5-17/h13-15,17,19,26H,2-12,16H2,1H3,(H,32,38)
InChIKeyZGHKQJSRZUTBKB-UHFFFAOYSA-N
XLogP5.95
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121382913) is 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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(C6CC6)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 ZGHKQJSRZUTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O2S/c1-32-29(38)35-10-6-23-22(16-35)27(34-37(23)19-7-11-39-12-8-19)36-9-2-3-18-13-20(21(26(30)31)14-24(18)36)25-15-33-28(40-25)17-4-5-17/h13-15,17,19,26H,2-12,16H2,1H3,(H,32,38).
What are the key properties of 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 568.69 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121382913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).