3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid

C25H29F3N4O5 — CID 170311747

IUPAC3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESCc1c(C(C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CN(C(=O)O)C2)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O5/c1-14-18(4-3-5-20(14)25(26,27)28)15(2)29-23(34)19-13-32(17-6-8-37-9-7-17)22(33)10-21(19)30-16-11-31(12-16)24(35)36/h3-5,10,13,15-17,30H,6-9,11-12H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyRZMHORIWTCPLLW-UHFFFAOYSA-N
MW522.52 g/mol
LogP3.79
Rot. Bonds6

About 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid

3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid (PubChem CID 170311747) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
PubChem CID170311747
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
SMILESCc1c(C(C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CN(C(=O)O)C2)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O5/c1-14-18(4-3-5-20(14)25(26,27)28)15(2)29-23(34)19-13-32(17-6-8-37-9-7-17)22(33)10-21(19)30-16-11-31(12-16)24(35)36/h3-5,10,13,15-17,30H,6-9,11-12H2,1-2H3,(H,29,34)(H,35,36)
InChIKeyRZMHORIWTCPLLW-UHFFFAOYSA-N
XLogP3.79
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
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-(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
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
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
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
4-[2-(dimethylamino)ethylamino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126870
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-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169126699
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
ethane;N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-piperidin-4-ylsulfanylpyridine-3-carboxamide
CID 169127047

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid (CID 170311747) is 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid is Cc1c(C(C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CN(C(=O)O)C2)cccc1C(F)(F)F.
What is the InChIKey of 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid?
The InChIKey is RZMHORIWTCPLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-14-18(4-3-5-20(14)25(26,27)28)15(2)29-23(34)19-13-32(17-6-8-37-9-7-17)22(33)10-21(19)30-16-11-31(12-16)24(35)36/h3-5,10,13,15-17,30H,6-9,11-12H2,1-2H3,(H,29,34)(H,35,36).
What are the key properties of 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid?
3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 170311747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).