N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide

C28H37F3N4O3 — CID 169126692

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@H]2CCOC(C)(C)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C28H37F3N4O3/c1-17(20-6-5-7-21(25(20)29)26(30)31)32-27(37)22-16-35(19-10-13-38-28(2,3)15-19)24(36)14-23(22)33-18-8-11-34(4)12-9-18/h5-7,14,16-19,26,33H,8-13,15H2,1-4H3,(H,32,37)/t17-,19+/m1/s1
InChIKeyDAERMYNOIYKKFY-MJGOQNOKSA-N
MW534.62 g/mol
LogP5.05
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (PubChem CID 169126692) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
PubChem CID169126692
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@H]2CCOC(C)(C)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C28H37F3N4O3/c1-17(20-6-5-7-21(25(20)29)26(30)31)32-27(37)22-16-35(19-10-13-38-28(2,3)15-19)24(36)14-23(22)33-18-8-11-34(4)12-9-18/h5-7,14,16-19,26,33H,8-13,15H2,1-4H3,(H,32,37)/t17-,19+/m1/s1
InChIKeyDAERMYNOIYKKFY-MJGOQNOKSA-N
XLogP5.05
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(3S)-3-methyloxolan-3-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169127016
1-(3,3-difluoro-1-methylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169321654
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-(3-methylazetidin-3-yl)-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide;hydrochloride
CID 169321566
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 170630289
1-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321658
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 170311732
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 176888777
1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321647
1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321517
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-(6,6-difluorospiro[2.5]octan-2-yl)-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126702
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
CID 176888795
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-6-oxopyridine-3-carboxamide
CID 169321720

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide (CID 169126692) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn([C@H]2CCOC(C)(C)C2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
The InChIKey is DAERMYNOIYKKFY-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-17(20-6-5-7-21(25(20)29)26(30)31)32-27(37)22-16-35(19-10-13-38-28(2,3)15-19)24(36)14-23(22)33-18-8-11-34(4)12-9-18/h5-7,14,16-19,26,33H,8-13,15H2,1-4H3,(H,32,37)/t17-,19+/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).