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

C25H22FN5O4S — CID 23917292

IUPAC3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(F)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H22FN5O4S/c1-33-19-10-14(11-20(34-2)23(19)35-3)22-17(12-27)24(29)31-25(18(22)13-28)36-9-8-21(32)30-16-6-4-15(26)5-7-16/h4-7,10-11H,8-9H2,1-3H3,(H2,29,31)(H,30,32)
InChIKeyCAWOVNNTZNRHRJ-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.36
Rot. Bonds9

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

3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 23917292) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID23917292
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Name3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(F)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H22FN5O4S/c1-33-19-10-14(11-20(34-2)23(19)35-3)22-17(12-27)24(29)31-25(18(22)13-28)36-9-8-21(32)30-16-6-4-15(26)5-7-16/h4-7,10-11H,8-9H2,1-3H3,(H2,29,31)(H,30,32)
InChIKeyCAWOVNNTZNRHRJ-UHFFFAOYSA-N
XLogP4.36
TPSA143.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 23917292) is 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide is COc1cc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(F)cc3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is CAWOVNNTZNRHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-33-19-10-14(11-20(34-2)23(19)35-3)22-17(12-27)24(29)31-25(18(22)13-28)36-9-8-21(32)30-16-6-4-15(26)5-7-16/h4-7,10-11H,8-9H2,1-3H3,(H2,29,31)(H,30,32).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide?
3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 507.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 23917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).