6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one

C33H30F2N4O4S — CID 172600738

About 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one

6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one (PubChem CID 172600738) has the molecular formula C33H30F2N4O4S and a molecular weight of 616.69 g/mol. Its IUPAC name is 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one
• PubChem CID: 172600738
• Molecular Formula: C33H30F2N4O4S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.20
• IUPAC Name: 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one
• SMILES: CCC1(CC)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(S(=O)(=O)C6CC(F)(F)C6)cc5OC)cc34)ccc21
• InChI: InChI=1S/C33H30F2N4O4S/c1-4-32(5-2)25-9-6-20(14-28(25)39-31(32)40)7-10-26-24-16-30(37-19-21(24)12-13-36-26)38-27-11-8-22(15-29(27)43-3)44(41,42)23-17-33(34,35)18-23/h6,8-9,11-16,19,23H,4-5,17-18H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: FMITWJULNYSHQI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one?

The IUPAC name of 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one (CID 172600738) is 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one.

What is the SMILES notation for 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one?

The canonical SMILES for 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one is CCC1(CC)C(=O)Nc2cc(C#Cc3nccc4cnc(Nc5ccc(S(=O)(=O)C6CC(F)(F)C6)cc5OC)cc34)ccc21.

What is the InChIKey of 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one?

The InChIKey is FMITWJULNYSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O4S/c1-4-32(5-2)25-9-6-20(14-28(25)39-31(32)40)7-10-26-24-16-30(37-19-21(24)12-13-36-26)38-27-11-8-22(15-29(27)43-3)44(41,42)23-17-33(34,35)18-23/h6,8-9,11-16,19,23H,4-5,17-18H2,1-3H3,(H,37,38)(H,39,40).

What are the key properties of 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one?

6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one has a molecular weight of 616.69 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[4-(3,3-difluorocyclobutyl)sulfonyl-2-methoxyanilino]-2,6-naphthyridin-1-yl]ethynyl]-3,3-diethyl-1H-indol-2-one is sourced from PubChem (CID 172600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).