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

C21H17F7N6O4S — CID 165413710

IUPACN-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCOC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F7N6O4S/c1-38-19-31-33(8-9-34(19)39(36,37)21(26,27)28)14-6-5-12(10-13(14)22)11-29-18(35)16-17(20(23,24)25)30-15-4-2-3-7-32(15)16/h2-7,10H,8-9,11H2,1H3,(H,29,35)
InChIKeyVPASWTXFEGGHBK-UHFFFAOYSA-N
MW582.46 g/mol
LogP3.31
Rot. Bonds5

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

N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165413710) has the molecular formula C21H17F7N6O4S and a molecular weight of 582.46 g/mol. Its IUPAC name is N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID165413710
Molecular FormulaC21H17F7N6O4S
Molecular Weight582.46 g/mol
Exact Mass582.09
IUPAC NameN-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCOC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F7N6O4S/c1-38-19-31-33(8-9-34(19)39(36,37)21(26,27)28)14-6-5-12(10-13(14)22)11-29-18(35)16-17(20(23,24)25)30-15-4-2-3-7-32(15)16/h2-7,10H,8-9,11H2,1H3,(H,29,35)
InChIKeyVPASWTXFEGGHBK-UHFFFAOYSA-N
XLogP3.31
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (CID 165413710) is N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is COC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is VPASWTXFEGGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7N6O4S/c1-38-19-31-33(8-9-34(19)39(36,37)21(26,27)28)14-6-5-12(10-13(14)22)11-29-18(35)16-17(20(23,24)25)30-15-4-2-3-7-32(15)16/h2-7,10H,8-9,11H2,1H3,(H,29,35).
What are the key properties of N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?
N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 582.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165413710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).