N-[[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

C21H18F6N6O4S — CID 165413983

IUPACN-[[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)cc2)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F6N6O4S/c1-37-19-30-32(10-11-33(19)38(35,36)21(25,26)27)14-7-5-13(6-8-14)12-28-18(34)16-17(20(22,23)24)29-15-4-2-3-9-31(15)16/h2-9H,10-12H2,1H3,(H,28,34)
InChIKeyXLKTUCRGSIANIL-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.17
Rot. Bonds5

About N-[[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-[[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 165413983) has the molecular formula C21H18F6N6O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is N-[[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-[[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 CID165413983
Molecular FormulaC21H18F6N6O4S
Molecular Weight564.47 g/mol
Exact Mass564.10
IUPAC NameN-[[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)cc2)CCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F6N6O4S/c1-37-19-30-32(10-11-33(19)38(35,36)21(25,26)27)14-7-5-13(6-8-14)12-28-18(34)16-17(20(22,23)24)29-15-4-2-3-9-31(15)16/h2-9H,10-12H2,1H3,(H,28,34)
InChIKeyXLKTUCRGSIANIL-UHFFFAOYSA-N
XLogP3.17
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[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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CID 155568238
7-chloro-2-ethyl-N-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
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CID 881566
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CID 53468816
7-chloro-2-ethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469409
2,7-dimethyl-N-[(4-methylphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
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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
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Frequently Asked Questions

What is the IUPAC name of N-[[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-[[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 165413983) is N-[[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-[[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-[[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)cc2)CCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[[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 XLKTUCRGSIANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O4S/c1-37-19-30-32(10-11-33(19)38(35,36)21(25,26)27)14-7-5-13(6-8-14)12-28-18(34)16-17(20(22,23)24)29-15-4-2-3-9-31(15)16/h2-9H,10-12H2,1H3,(H,28,34).
What are the key properties of N-[[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-[[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 564.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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 165413983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).