1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C21H18F3N7O3S — CID 46842471

IUPAC1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H18F3N7O3S/c1-12(29-20(32)15-7-18-17(9-25-15)28-11-31(18)2)16-8-27-19(10-26-16)30-13-4-3-5-14(6-13)35(33,34)21(22,23)24/h3-12H,1-2H3,(H,27,30)(H,29,32)
InChIKeyXGMVYYIIOUKWLM-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.29
Rot. Bonds6

About 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 46842471) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID46842471
Molecular FormulaC21H18F3N7O3S
Molecular Weight505.48 g/mol
Exact Mass505.11
IUPAC Name1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H18F3N7O3S/c1-12(29-20(32)15-7-18-17(9-25-15)28-11-31(18)2)16-8-27-19(10-26-16)30-13-4-3-5-14(6-13)35(33,34)21(22,23)24/h3-12H,1-2H3,(H,27,30)(H,29,32)
InChIKeyXGMVYYIIOUKWLM-UHFFFAOYSA-N
XLogP3.29
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 46842471) is 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1.
What is the InChIKey of 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is XGMVYYIIOUKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c1-12(29-20(32)15-7-18-17(9-25-15)28-11-31(18)2)16-8-27-19(10-26-16)30-13-4-3-5-14(6-13)35(33,34)21(22,23)24/h3-12H,1-2H3,(H,27,30)(H,29,32).
What are the key properties of 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[5-[3-(trifluoromethylsulfonyl)anilino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 46842471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).