4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

C25H33F3N4O3 — CID 169126870

IUPAC4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NCCN(C)C)cccc1C(F)(F)F
InChIInChI=1S/C25H33F3N4O3/c1-16-19(6-5-7-21(16)25(26,27)28)17(2)30-24(34)20-15-32(18-8-12-35-13-9-18)23(33)14-22(20)29-10-11-31(3)4/h5-7,14-15,17-18,29H,8-13H2,1-4H3,(H,30,34)/t17-/m1/s1
InChIKeyMPVMAPKIVWBPFE-QGZVFWFLSA-N
MW494.56 g/mol
LogP3.99
Rot. Bonds8

About 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (PubChem CID 169126870) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
PubChem CID169126870
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NCCN(C)C)cccc1C(F)(F)F
InChIInChI=1S/C25H33F3N4O3/c1-16-19(6-5-7-21(16)25(26,27)28)17(2)30-24(34)20-15-32(18-8-12-35-13-9-18)23(33)14-22(20)29-10-11-31(3)4/h5-7,14-15,17-18,29H,8-13H2,1-4H3,(H,30,34)/t17-/m1/s1
InChIKeyMPVMAPKIVWBPFE-QGZVFWFLSA-N
XLogP3.99
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 169321687
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169321627
4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169321667
3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
CID 170311747
4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126890
4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126847
tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate
CID 169126708
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 175949853
N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 170360558
N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169126699
ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
CID 169127047
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165386721

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (CID 169126870) is 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NCCN(C)C)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The InChIKey is MPVMAPKIVWBPFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-16-19(6-5-7-21(16)25(26,27)28)17(2)30-24(34)20-15-32(18-8-12-35-13-9-18)23(33)14-22(20)29-10-11-31(3)4/h5-7,14-15,17-18,29H,8-13H2,1-4H3,(H,30,34)/t17-/m1/s1.
What are the key properties of 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).