5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide

C17H16F3N3OS2 — CID 122462273

IUPAC5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
SMILESCCSc1cc(C2CC2)cnc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=S
InChIInChI=1S/C17H16F3N3OS2/c1-2-26-13-5-10(9-3-4-9)7-21-14(13)15(24)23-12-6-11(17(18,19)20)8-22-16(12)25/h5-9H,2-4H2,1H3,(H,22,25)(H,23,24)
InChIKeyZZJCQLDWWIIQCO-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.40
Rot. Bonds5

About 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide

5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 122462273) has the molecular formula C17H16F3N3OS2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
PubChem CID122462273
Molecular FormulaC17H16F3N3OS2
Molecular Weight399.46 g/mol
Exact Mass399.07
IUPAC Name5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide
SMILESCCSc1cc(C2CC2)cnc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=S
InChIInChI=1S/C17H16F3N3OS2/c1-2-26-13-5-10(9-3-4-9)7-21-14(13)15(24)23-12-6-11(17(18,19)20)8-22-16(12)25/h5-9H,2-4H2,1H3,(H,22,25)(H,23,24)
InChIKeyZZJCQLDWWIIQCO-UHFFFAOYSA-N
XLogP5.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5-thiophen-3-ylpyridine-2-carboxamide
CID 155536836
5-Cyclopropyl-6-(2-methyl-propane-1-sulfonyl)-pyridine-2-carboxylic acid ((S)-2,2,2-trifluoro-1-pyridin-3-yl-ethyl)-amide
CID 71105750
5-[3,3-Difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
CID 25221597
5-[[(3,3-Difluoroprop-2-en-1-yl)thio](2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
CID 49764980
3-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51039873
N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 51040735
5-[[6-(Difluoromethyl)pyridin-3-yl]sulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
CID 57736407
5-[[(4-Fluorophenyl)thio](2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
CID 57736435
5-[(2,5-Difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfanylmethyl]-4-methylpyridine-2-carboxamide
CID 57736437
5-[(2,5-Difluorophenyl)[[6-(trifluoromethyl)pyridin-3-yl]thio]methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736440
5-[(2,5-Difluorophenyl)[(4-fluorophenyl)sulfinyl]methyl]-N,4-dimethylpyridine-2-carboxamide
CID 57736467
5-[(2,5-Difluorophenyl) [(4-fluorophenyl)thio]methyl]-4-meth ylpyridine-2-carboxamide
CID 57736528

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide (CID 122462273) is 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide is CCSc1cc(C2CC2)cnc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=S.
What is the InChIKey of 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
The InChIKey is ZZJCQLDWWIIQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS2/c1-2-26-13-5-10(9-3-4-9)7-21-14(13)15(24)23-12-6-11(17(18,19)20)8-22-16(12)25/h5-9H,2-4H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide?
5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-ethylsulfanyl-N-[2-sulfanylidene-5-(trifluoromethyl)-1H-pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122462273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).