2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C22H16FN5O2S — CID 4541003

IUPAC2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)cc1
InChIInChI=1S/C22H16FN5O2S/c1-30-16-8-6-15(7-9-16)27-19(29)12-31-22-18(11-25)20(17(10-24)21(26)28-22)13-2-4-14(23)5-3-13/h2-9H,12H2,1H3,(H2,26,28)(H,27,29)
InChIKeyDXCMVFFKKFKTNF-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.95
Rot. Bonds6

About 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4541003) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4541003
Molecular FormulaC22H16FN5O2S
Molecular Weight433.47 g/mol
Exact Mass433.10
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)cc1
InChIInChI=1S/C22H16FN5O2S/c1-30-16-8-6-15(7-9-16)27-19(29)12-31-22-18(11-25)20(17(10-24)21(26)28-22)13-2-4-14(23)5-3-13/h2-9H,12H2,1H3,(H2,26,28)(H,27,29)
InChIKeyDXCMVFFKKFKTNF-UHFFFAOYSA-N
XLogP3.95
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-((6-Amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)-2-pyridinyl)thio)acetamide
CID 11717831
2-(6-Amino-3,5-dicyano-pyridin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 3116122
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3116123
2-[[6-Amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 58739995
2-[[6-Amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[6-Amino-4-(4-butoxyphenyl)-3,5-dicyanopyridin-2-yl]sulfanylacetamide
CID 658006
Ethyl 2-[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanylacetate
CID 659270
Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate
CID 659299
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1051489

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4541003) is 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)cc1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is DXCMVFFKKFKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c1-30-16-8-6-15(7-9-16)27-19(29)12-31-22-18(11-25)20(17(10-24)21(26)28-22)13-2-4-14(23)5-3-13/h2-9H,12H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 433.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).