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

C30H41F2N5O2S — CID 162574385

IUPAC3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCC2N(C3CCOCC3)N(C)C(N3CCCc4cc(-c5ccc(C)s5)c(C(F)F)cc43)C2(C)C1
InChIInChI=1S/C30H41F2N5O2S/c1-19-7-8-25(40-19)22-16-20-6-5-12-36(24(20)17-23(22)27(31)32)28-30(2)18-35(29(38)33-3)13-9-26(30)37(34(28)4)21-10-14-39-15-11-21/h7-8,16-17,21,26-28H,5-6,9-15,18H2,1-4H3,(H,33,38)
InChIKeyZHMNOKDRJJAGDW-UHFFFAOYSA-N
MW573.75 g/mol
LogP5.50
Rot. Bonds4

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

3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 162574385) has the molecular formula C30H41F2N5O2S and a molecular weight of 573.75 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID162574385
Molecular FormulaC30H41F2N5O2S
Molecular Weight573.75 g/mol
Exact Mass573.29
IUPAC Name3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCC2N(C3CCOCC3)N(C)C(N3CCCc4cc(-c5ccc(C)s5)c(C(F)F)cc43)C2(C)C1
InChIInChI=1S/C30H41F2N5O2S/c1-19-7-8-25(40-19)22-16-20-6-5-12-36(24(20)17-23(22)27(31)32)28-30(2)18-35(29(38)33-3)13-9-26(30)37(34(28)4)21-10-14-39-15-11-21/h7-8,16-17,21,26-28H,5-6,9-15,18H2,1-4H3,(H,33,38)
InChIKeyZHMNOKDRJJAGDW-UHFFFAOYSA-N
XLogP5.50
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Related Compounds

5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091969
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091275
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148080814
tert-butyl 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 162615657
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide;molecular hydrogen
CID 145091274

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 162574385) is 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCC2N(C3CCOCC3)N(C)C(N3CCCc4cc(-c5ccc(C)s5)c(C(F)F)cc43)C2(C)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is ZHMNOKDRJJAGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N5O2S/c1-19-7-8-25(40-19)22-16-20-6-5-12-36(24(20)17-23(22)27(31)32)28-30(2)18-35(29(38)33-3)13-9-26(30)37(34(28)4)21-10-14-39-15-11-21/h7-8,16-17,21,26-28H,5-6,9-15,18H2,1-4H3,(H,33,38).
What are the key properties of 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 573.75 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,2,3a-trimethyl-1-(oxan-4-yl)-4,6,7,7a-tetrahydro-3H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 162574385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).