N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide

C18H17F5N6OS — CID 87372094

IUPACN-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
SMILESCCN(C)C(=O)c1cc(-c2ncnc(Nc3cccc(S(F)(F)(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H17F5N6OS/c1-3-29(2)17(30)15-9-12(7-8-24-15)16-25-11-26-18(28-16)27-13-5-4-6-14(10-13)31(19,20,21,22)23/h4-11H,3H2,1-2H3,(H,25,26,27,28)
InChIKeyWCEHKYYDAAUJGZ-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.43
Rot. Bonds6

About N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide

N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide (PubChem CID 87372094) has the molecular formula C18H17F5N6OS and a molecular weight of 460.43 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
PubChem CID87372094
Molecular FormulaC18H17F5N6OS
Molecular Weight460.43 g/mol
Exact Mass460.11
IUPAC NameN-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
SMILESCCN(C)C(=O)c1cc(-c2ncnc(Nc3cccc(S(F)(F)(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H17F5N6OS/c1-3-29(2)17(30)15-9-12(7-8-24-15)16-25-11-26-18(28-16)27-13-5-4-6-14(10-13)31(19,20,21,22)23/h4-11H,3H2,1-2H3,(H,25,26,27,28)
InChIKeyWCEHKYYDAAUJGZ-UHFFFAOYSA-N
XLogP5.43
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
CID 59475826
2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
CID 70496564
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
CID 59475831
tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
CID 68634963
2-(3-acetamidoanilino)-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109312376
N-butyl-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
CID 109312393
N,N-diethyl-2-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109310906
tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 59475766
2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
CID 59475777
N-butyl-N-methyl-4-(3-methylanilino)pyridine-2-carboxamide
CID 109217712
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
CID 59475730

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide (CID 87372094) is N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide is CCN(C)C(=O)c1cc(-c2ncnc(Nc3cccc(S(F)(F)(F)(F)F)c3)n2)ccn1.
What is the InChIKey of N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide?
The InChIKey is WCEHKYYDAAUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6OS/c1-3-29(2)17(30)15-9-12(7-8-24-15)16-25-11-26-18(28-16)27-13-5-4-6-14(10-13)31(19,20,21,22)23/h4-11H,3H2,1-2H3,(H,25,26,27,28).
What are the key properties of N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide?
N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 87372094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).