N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C25H20F3N5O2S — CID 172605397

About N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 172605397) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 172605397
• Molecular Formula: C25H20F3N5O2S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.13
• IUPAC Name: N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CSc1ncccc1N(Cc1ccc(C2=C(C#N)COC2)c(N)c1)C(=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C25H20F3N5O2S/c1-36-23-21(3-2-8-31-23)33(24(34)16-5-7-22(32-11-16)25(26,27)28)12-15-4-6-18(20(30)9-15)19-14-35-13-17(19)10-29/h2-9,11H,12-14,30H2,1H3
• InChIKey: FNMXOMSOFRMEPQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 172605397) is N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CSc1ncccc1N(Cc1ccc(C2=C(C#N)COC2)c(N)c1)C(=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is FNMXOMSOFRMEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-36-23-21(3-2-8-31-23)33(24(34)16-5-7-22(32-11-16)25(26,27)28)12-15-4-6-18(20(30)9-15)19-14-35-13-17(19)10-29/h2-9,11H,12-14,30H2,1H3.

What are the key properties of N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).