2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide

C29H32F3N3O2 — CID 166656575

IUPAC2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCN1CC(C(C)F)Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc21
InChIInChI=1S/C29H32F3N3O2/c1-18-5-8-24(34-28(36)22-9-10-33-27(15-22)29(3,31)32)16-25(18)20-6-7-21-13-23(19(2)30)17-35(11-12-37-4)26(21)14-20/h5-10,14-16,19,23H,11-13,17H2,1-4H3,(H,34,36)
InChIKeyOSHQLIWMMRABRY-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.40
Rot. Bonds8

About 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 166656575) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID166656575
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCN1CC(C(C)F)Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc21
InChIInChI=1S/C29H32F3N3O2/c1-18-5-8-24(34-28(36)22-9-10-33-27(15-22)29(3,31)32)16-25(18)20-6-7-21-13-23(19(2)30)17-35(11-12-37-4)26(21)14-20/h5-10,14-16,19,23H,11-13,17H2,1-4H3,(H,34,36)
InChIKeyOSHQLIWMMRABRY-UHFFFAOYSA-N
XLogP6.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-difluoroethyl)-N-[3-[5-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide;ethane-1,2-diol
CID 145332960
N-[4-methyl-3-[1-(2-methylperoxyethyl)-4-oxo-2,3-dihydroquinolin-7-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 159408911
N-[3-[(4aR,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129248915
N-[3-[(4aS,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271834
N-[3-[(4aR,5R)-5-amino-5-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271591
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936
N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393907
(4aS,5R)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide;(4aR)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 158358933
(4aS,5S)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 139393852
N-[4-methyl-3-[5-(nitrosomethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166656262
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609529

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 166656575) is 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide is COCCN1CC(C(C)F)Cc2ccc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is OSHQLIWMMRABRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-18-5-8-24(34-28(36)22-9-10-33-27(15-22)29(3,31)32)16-25(18)20-6-7-21-13-23(19(2)30)17-35(11-12-37-4)26(21)14-20/h5-10,14-16,19,23H,11-13,17H2,1-4H3,(H,34,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 166656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).