1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile

C20H19F3N4OS — CID 147211244

IUPAC1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C20H19F3N4OS/c1-3-29-16-8-13(19(11-24)4-5-19)9-26-17(16)15(28)7-12-6-14(20(21,22)23)10-27-18(12)25-2/h6,8-10H,3-5,7H2,1-2H3,(H,25,27)
InChIKeyCFFUIUBLABDLAH-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.63
Rot. Bonds7

About 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 147211244) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID147211244
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C20H19F3N4OS/c1-3-29-16-8-13(19(11-24)4-5-19)9-26-17(16)15(28)7-12-6-14(20(21,22)23)10-27-18(12)25-2/h6,8-10H,3-5,7H2,1-2H3,(H,25,27)
InChIKeyCFFUIUBLABDLAH-UHFFFAOYSA-N
XLogP4.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 159232118
1-(5-ethylsulfanyl-6-fluoro-3-pyridinyl)cyclopropane-1-carbonitrile
CID 152893427
1-(6-chloro-5-ethylsulfanyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 146231680
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 167506885
5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide
CID 146631552
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
methyl 3-ethylsulfanyl-5-(1-isocyanocyclopropyl)pyridine-2-carboxylate
CID 170527181
3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 118148696
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 150785673

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 147211244) is 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)cnc1NC.
What is the InChIKey of 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is CFFUIUBLABDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-3-29-16-8-13(19(11-24)4-5-19)9-26-17(16)15(28)7-12-6-14(20(21,22)23)10-27-18(12)25-2/h6,8-10H,3-5,7H2,1-2H3,(H,25,27).
What are the key properties of 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 420.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 147211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).