1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile

C21H21F3N4O3S — CID 159232118

IUPAC1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)n(OC)c(=O)c1NC
InChIInChI=1S/C21H21F3N4O3S/c1-4-32-15-9-13(20(11-25)5-6-20)10-27-18(15)14(29)7-12-8-16(21(22,23)24)28(31-3)19(30)17(12)26-2/h8-10,26H,4-7H2,1-3H3
InChIKeyUQXVHFDQGLONJK-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.45
Rot. Bonds8

About 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 159232118) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID159232118
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)n(OC)c(=O)c1NC
InChIInChI=1S/C21H21F3N4O3S/c1-4-32-15-9-13(20(11-25)5-6-20)10-27-18(15)14(29)7-12-8-16(21(22,23)24)28(31-3)19(30)17(12)26-2/h8-10,26H,4-7H2,1-3H3
InChIKeyUQXVHFDQGLONJK-UHFFFAOYSA-N
XLogP3.45
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-ethylsulfanyl-6-[2-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 147211244
1-[5-ethylsulfinyl-6-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 134466910
1-(5-ethylsulfanyl-6-fluoro-3-pyridinyl)cyclopropane-1-carbonitrile
CID 152893427
1-(6-chloro-5-ethylsulfanyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 146231680
methyl 3-ethylsulfanyl-5-(1-isocyanocyclopropyl)pyridine-2-carboxylate
CID 170527181
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 157038121
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
CID 146269029
5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide
CID 146631552
1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 142548124
1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272296

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 159232118) is 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)cnc1C(=O)Cc1cc(C(F)(F)F)n(OC)c(=O)c1NC.
What is the InChIKey of 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is UQXVHFDQGLONJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-4-32-15-9-13(20(11-25)5-6-20)10-27-18(15)14(29)7-12-8-16(21(22,23)24)28(31-3)19(30)17(12)26-2/h8-10,26H,4-7H2,1-3H3.
What are the key properties of 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfanyl-6-[2-[1-methoxy-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]acetyl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159232118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).