3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C17H13F9N4OS — CID 150785673

IUPAC3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(C(F)(F)F)ccnc1NCC(F)(F)F
InChIInChI=1S/C17H13F9N4OS/c1-2-32-10-5-8(16(21,22)23)6-28-12(10)14(31)30-11-9(17(24,25)26)3-4-27-13(11)29-7-15(18,19)20/h3-6H,2,7H2,1H3,(H,27,29)(H,30,31)
InChIKeyKCUKMHBECZOVFW-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.85
Rot. Bonds6

About 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 150785673) has the molecular formula C17H13F9N4OS and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID150785673
Molecular FormulaC17H13F9N4OS
Molecular Weight492.37 g/mol
Exact Mass492.07
IUPAC Name3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(C(F)(F)F)ccnc1NCC(F)(F)F
InChIInChI=1S/C17H13F9N4OS/c1-2-32-10-5-8(16(21,22)23)6-28-12(10)14(31)30-11-9(17(24,25)26)3-4-27-13(11)29-7-15(18,19)20/h3-6H,2,7H2,1H3,(H,27,29)(H,30,31)
InChIKeyKCUKMHBECZOVFW-UHFFFAOYSA-N
XLogP5.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
2-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 162564794
N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 165389593
3-ethylsulfanyl-N-[2-oxo-5-(trifluoromethylsulfinyl)-1H-pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 90258825
5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 167506885
3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 118148696
2-ethylsulfanyl-N-(5-methyl-2-pyridinyl)-4-(trifluoromethyl)benzamide
CID 118535345
1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide
CID 135262487
N-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanylnaphthalene-2-carboxamide
CID 163948303
1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 147211244
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 150785673) is 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide is CCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(C(F)(F)F)ccnc1NCC(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KCUKMHBECZOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9N4OS/c1-2-32-10-5-8(16(21,22)23)6-28-12(10)14(31)30-11-9(17(24,25)26)3-4-27-13(11)29-7-15(18,19)20/h3-6H,2,7H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 150785673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).