N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide

C53H57F3N8O8S — CID 130425579

About N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 130425579) has the molecular formula C53H57F3N8O8S and a molecular weight of 1023.15 g/mol. Its IUPAC name is N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 130425579
• Molecular Formula: C53H57F3N8O8S
• Molecular Weight: 1023.15 g/mol
• Exact Mass: 1022.40
• IUPAC Name: N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CCOc1ncc(-c2cc(NC(=O)c3cccc(S(C)(=O)=NCCOc4cnc(C(F)(F)F)cc4C(=O)Nc4ccc(C)c(-c5cnc(OCC)c(N6CCOCC6)c5)c4)c3)ccc2C)cc1N1CCOCC1
• InChI: InChI=1S/C53H57F3N8O8S/c1-6-70-51-45(63-16-21-68-22-17-63)26-37(31-58-51)42-28-39(13-11-34(42)3)61-49(65)36-9-8-10-41(25-36)73(5,67)60-15-20-72-47-33-57-48(53(54,55)56)30-44(47)50(66)62-40-14-12-35(4)43(29-40)38-27-46(52(59-32-38)71-7-2)64-18-23-69-24-19-64/h8-14,25-33H,6-7,15-24H2,1-5H3,(H,61,65)(H,62,66)
• InChIKey: KNIIAOMPRYEDCE-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 178.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.15
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 130425579) is N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3cccc(S(C)(=O)=NCCOc4cnc(C(F)(F)F)cc4C(=O)Nc4ccc(C)c(-c5cnc(OCC)c(N6CCOCC6)c5)c4)c3)ccc2C)cc1N1CCOCC1.

What is the InChIKey of N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is KNIIAOMPRYEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F3N8O8S/c1-6-70-51-45(63-16-21-68-22-17-63)26-37(31-58-51)42-28-39(13-11-34(42)3)61-49(65)36-9-8-10-41(25-36)73(5,67)60-15-20-72-47-33-57-48(53(54,55)56)30-44(47)50(66)62-40-14-12-35(4)43(29-40)38-27-46(52(59-32-38)71-7-2)64-18-23-69-24-19-64/h8-14,25-33H,6-7,15-24H2,1-5H3,(H,61,65)(H,62,66).

What are the key properties of N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1023.15 g/mol, XLogP of 9.35, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-[2-[[[3-[[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]ethoxy]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 130425579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).