6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

C31H33F3N6O4S — CID 143467811

About 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide

6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 143467811) has the molecular formula C31H33F3N6O4S and a molecular weight of 642.70 g/mol. Its IUPAC name is 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 143467811
• Molecular Formula: C31H33F3N6O4S
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.22
• IUPAC Name: 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
• SMILES: C/C=S(\CCC(F)(F)F)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
• InChI: InChI=1S/C31H33F3N6O4S/c1-2-45(18-13-31(32,33)34)44-27-10-9-26(28(38-27)30(42)35-19-21-11-16-43-17-12-21)37-29(41)25-8-7-22(20-40-15-14-36-39-40)23-5-3-4-6-24(23)25/h2-10,14-15,21H,11-13,16-20H2,1H3,(H,35,42)(H,37,41)
• InChIKey: FFGPNKFUVSUMPE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide (CID 143467811) is 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is C/C=S(\CCC(F)(F)F)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.

What is the InChIKey of 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is FFGPNKFUVSUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4S/c1-2-45(18-13-31(32,33)34)44-27-10-9-26(28(38-27)30(42)35-19-21-11-16-43-17-12-21)37-29(41)25-8-7-22(20-40-15-14-36-39-40)23-5-3-4-6-24(23)25/h2-10,14-15,21H,11-13,16-20H2,1H3,(H,35,42)(H,37,41).

What are the key properties of 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide?

6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 642.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-ethylidene(3,3,3-trifluoropropyl)-λ4-sulfanyl]oxy-N-(oxan-4-ylmethyl)-3-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 143467811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).