N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide

C26H28F6N4O4S — CID 175390634

About N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide

N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 175390634) has the molecular formula C26H28F6N4O4S and a molecular weight of 606.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide
• PubChem CID: 175390634
• Molecular Formula: C26H28F6N4O4S
• Molecular Weight: 606.59 g/mol
• Exact Mass: 606.17
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide
• SMILES: CCOc1cc(-c2ccc(CC(=O)Nc3cc(C(=O)NCCN(C)C)cc(S(F)(F)(F)(F)F)c3)c(F)c2)c[nH]c1=O
• InChI: InChI=1S/C26H28F6N4O4S/c1-4-40-23-12-19(15-34-26(23)39)16-5-6-17(22(27)11-16)13-24(37)35-20-9-18(25(38)33-7-8-36(2)3)10-21(14-20)41(28,29,30,31)32/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)
• InChIKey: UMNHJQNIVRHUTR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 175390634) is N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide is CCOc1cc(-c2ccc(CC(=O)Nc3cc(C(=O)NCCN(C)C)cc(S(F)(F)(F)(F)F)c3)c(F)c2)c[nH]c1=O.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide?

The InChIKey is UMNHJQNIVRHUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O4S/c1-4-40-23-12-19(15-34-26(23)39)16-5-6-17(22(27)11-16)13-24(37)35-20-9-18(25(38)33-7-8-36(2)3)10-21(14-20)41(28,29,30,31)32/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3,(H,33,38)(H,34,39)(H,35,37).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide?

N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 606.59 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 175390634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).