[2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane

C29H30F2N4OS — CID 143055004

About [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane

[2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane (PubChem CID 143055004) has the molecular formula C29H30F2N4OS and a molecular weight of 520.65 g/mol. Its IUPAC name is [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane.

Molecular Properties

• Compound Name: [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane
• PubChem CID: 143055004
• Molecular Formula: C29H30F2N4OS
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.21
• IUPAC Name: [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane
• SMILES: CC.Nc1nc(N/C2=C/C=C(/SNCc3ccccc3)C=CCC2)ccc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C27H24F2N4OS.C2H6/c28-22-11-6-12-23(29)25(22)26(34)21-15-16-24(33-27(21)30)32-19-9-4-5-10-20(14-13-19)35-31-17-18-7-2-1-3-8-18;1-2/h1-3,5-8,10-16,31H,4,9,17H2,(H3,30,32,33);1-2H3/b10-5?,19-13+,20-14+
• InChIKey: JOYQDUCWPAQWIP-OGFICOELSA-N
• XLogP: 7.17
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane?

The IUPAC name of [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane (CID 143055004) is [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane.

What is the SMILES notation for [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane?

The canonical SMILES for [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane is CC.Nc1nc(N/C2=C/C=C(/SNCc3ccccc3)C=CCC2)ccc1C(=O)c1c(F)cccc1F.

What is the InChIKey of [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane?

The InChIKey is JOYQDUCWPAQWIP-OGFICOELSA-N. The full InChI is InChI=1S/C27H24F2N4OS.C2H6/c28-22-11-6-12-23(29)25(22)26(34)21-15-16-24(33-27(21)30)32-19-9-4-5-10-20(14-13-19)35-31-17-18-7-2-1-3-8-18;1-2/h1-3,5-8,10-16,31H,4,9,17H2,(H3,30,32,33);1-2H3/b10-5?,19-13+,20-14+;.

What are the key properties of [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane?

[2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane has a molecular weight of 520.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[[(1E,3E)-4-(benzylamino)sulfanylcycloocta-1,3,5-trien-1-yl]amino]-3-pyridinyl]-(2,6-difluorophenyl)methanone;ethane is sourced from PubChem (CID 143055004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).