2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide

C30H26F2N6O3 — CID 54672788

About 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide

2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide (PubChem CID 54672788) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide
• PubChem CID: 54672788
• Molecular Formula: C30H26F2N6O3
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide
• SMILES: COc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1
• InChI: InChI=1S/C30H26F2N6O3/c1-17(2)38-18(3)35-26-15-34-25-10-8-19(12-21(25)28(26)38)6-5-11-33-29(39)22-14-27(41-4)36-37(30(22)40)16-20-7-9-23(31)24(32)13-20/h7-10,12-15,17H,11,16H2,1-4H3,(H,33,39)
• InChIKey: FBKSERWQIFWOSX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide (CID 54672788) is 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide is COc1cc(C(=O)NCC#Cc2ccc3ncc4nc(C)n(C(C)C)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1.

What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?

The InChIKey is FBKSERWQIFWOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-17(2)38-18(3)35-26-15-34-25-10-8-19(12-21(25)28(26)38)6-5-11-33-29(39)22-14-27(41-4)36-37(30(22)40)16-20-7-9-23(31)24(32)13-20/h7-10,12-15,17H,11,16H2,1-4H3,(H,33,39).

What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide?

2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 54672788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).