2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde

C52H48F2IN11O5 — CID 129140416

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde (PubChem CID 129140416) has the molecular formula C52H48F2IN11O5 and a molecular weight of 1071.93 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde
• PubChem CID: 129140416
• Molecular Formula: C52H48F2IN11O5
• Molecular Weight: 1071.93 g/mol
• Exact Mass: 1071.29
• IUPAC Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde
• SMILES: CN1CCC(c2ccc(N(CC(C)(C)c3cc(F)c4c(=O)n(-c5nccc(I)c5C=O)ncc4c3)c3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C52H48F2IN11O5/c1-51(2,3)33-18-31-24-59-65(49(70)44(31)38(53)20-33)46-36(26-67)35(10-14-56-46)41-22-42(48(69)63(7)61-41)64(43-9-8-30(23-58-43)29-12-16-62(6)17-13-29)28-52(4,5)34-19-32-25-60-66(50(71)45(32)39(54)21-34)47-37(27-68)40(55)11-15-57-47/h8-11,14-15,18-27,29H,12-13,16-17,28H2,1-7H3
• InChIKey: IOHLVBDLEYIULW-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 183.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.93
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde?

The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde (CID 129140416) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde.

What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde?

The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde is CN1CCC(c2ccc(N(CC(C)(C)c3cc(F)c4c(=O)n(-c5nccc(I)c5C=O)ncc4c3)c3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1.

What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde?

The InChIKey is IOHLVBDLEYIULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F2IN11O5/c1-51(2,3)33-18-31-24-59-65(49(70)44(31)38(53)20-33)46-36(26-67)35(10-14-56-46)41-22-42(48(69)63(7)61-41)64(43-9-8-30(23-58-43)29-12-16-62(6)17-13-29)28-52(4,5)34-19-32-25-60-66(50(71)45(32)39(54)21-34)47-37(27-68)40(55)11-15-57-47/h8-11,14-15,18-27,29H,12-13,16-17,28H2,1-7H3.

What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde?

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde has a molecular weight of 1071.93 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[2-[8-fluoro-2-(3-formyl-4-iodo-2-pyridinyl)-1-oxophthalazin-6-yl]-2-methylpropyl]-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 129140416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).