2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide

C19H22F3N5OS — CID 17024923

IUPAC2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)c(C)n1
InChIInChI=1S/C19H22F3N5OS/c1-5-27-9-15(12(4)26-27)13-6-16(19(20,21)22)25-18(14(13)7-23)29-10-17(28)24-8-11(2)3/h6,9,11H,5,8,10H2,1-4H3,(H,24,28)
InChIKeyZKTGZMVBODSMDX-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.03
Rot. Bonds7

About 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 17024923) has the molecular formula C19H22F3N5OS and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID17024923
Molecular FormulaC19H22F3N5OS
Molecular Weight425.48 g/mol
Exact Mass425.15
IUPAC Name2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)c(C)n1
InChIInChI=1S/C19H22F3N5OS/c1-5-27-9-15(12(4)26-27)13-6-16(19(20,21)22)25-18(14(13)7-23)29-10-17(28)24-8-11(2)3/h6,9,11H,5,8,10H2,1-4H3,(H,24,28)
InChIKeyZKTGZMVBODSMDX-UHFFFAOYSA-N
XLogP4.03
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 17025009
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7491456
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
CID 40668122
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294579
2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 627201
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 1230643
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-N-(2-methylpropyl)acetamide
CID 113405568
N-[(2S)-butan-2-yl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 40501036
N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 40591596
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1005159

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 17024923) is 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide is CCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)c(C)n1.
What is the InChIKey of 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is ZKTGZMVBODSMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5OS/c1-5-27-9-15(12(4)26-27)13-6-16(19(20,21)22)25-18(14(13)7-23)29-10-17(28)24-8-11(2)3/h6,9,11H,5,8,10H2,1-4H3,(H,24,28).
What are the key properties of 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 425.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 17024923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).