2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C20H17F6N7O4S — CID 171395406

IUPAC2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCOC1=NN(c2ccc(CNC(=O)c3c(C(F)F)nc4ncccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F6N7O4S/c1-37-19-30-32(7-8-33(19)38(35,36)20(24,25)26)13-4-3-11(9-12(13)21)10-28-17(34)15-14(16(22)23)29-18-27-5-2-6-31(15)18/h2-6,9,16H,7-8,10H2,1H3,(H,28,34)
InChIKeyIVJFXJRRTKDJON-UHFFFAOYSA-N
MW565.46 g/mol
LogP2.62
Rot. Bonds6

About 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 171395406) has the molecular formula C20H17F6N7O4S and a molecular weight of 565.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID171395406
Molecular FormulaC20H17F6N7O4S
Molecular Weight565.46 g/mol
Exact Mass565.10
IUPAC Name2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCOC1=NN(c2ccc(CNC(=O)c3c(C(F)F)nc4ncccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F6N7O4S/c1-37-19-30-32(7-8-33(19)38(35,36)20(24,25)26)13-4-3-11(9-12(13)21)10-28-17(34)15-14(16(22)23)29-18-27-5-2-6-31(15)18/h2-6,9,16H,7-8,10H2,1H3,(H,28,34)
InChIKeyIVJFXJRRTKDJON-UHFFFAOYSA-N
XLogP2.62
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[(3-fluorophenyl)methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 53248895
5-(4-fluorophenyl)-N,14-dimethyl-10-methylsulfonyl-3,6,10-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-4-carboxamide
CID 68063060
N-[(4-dimethylaminophenyl)methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 71761817
N-[2-(2-fluoroanilino)ethyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 145962108
N-benzyl-2,6-dimethyl-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 118706490
US11427567, Example 409
CID 156066263
2,6-dimethyl-N-[2-[3-(trifluoromethyl)anilino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 145961377
N-[2-(4-fluoroanilino)ethyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 145961792
N-[3-(4-fluoroanilino)propyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 145962885
2,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 73953010
US9926282, Example 140
CID 145995240
2,6-dimethyl-N-[2-[4-(trifluoromethyl)anilino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 145961130

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 171395406) is 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is COC1=NN(c2ccc(CNC(=O)c3c(C(F)F)nc4ncccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is IVJFXJRRTKDJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O4S/c1-37-19-30-32(7-8-33(19)38(35,36)20(24,25)26)13-4-3-11(9-12(13)21)10-28-17(34)15-14(16(22)23)29-18-27-5-2-6-31(15)18/h2-6,9,16H,7-8,10H2,1H3,(H,28,34).
What are the key properties of 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 565.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171395406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).