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

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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).