N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C30H34ClFN8O4 — CID 175604641

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 175604641) has the molecular formula C30H34ClFN8O4 and a molecular weight of 625.11 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 175604641
• Molecular Formula: C30H34ClFN8O4
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3(C)C(=O)COC3=O)ccn2)CC1
• InChI: InChI=1S/C30H34ClFN8O4/c1-30(25(41)17-44-29(30)43)18-39(3)28-24(16-23(36-37-28)21-14-19(31)4-5-22(21)32)34-20-6-8-33-26(15-20)35-27(42)7-9-40-12-10-38(2)11-13-40/h4-6,8,14-16H,7,9-13,17-18H2,1-3H3,(H2,33,34,35,36,42)
• InChIKey: XWNGBBRYNVKDOW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 175604641) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3(C)C(=O)COC3=O)ccn2)CC1.

What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is XWNGBBRYNVKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O4/c1-30(25(41)17-44-29(30)43)18-39(3)28-24(16-23(36-37-28)21-14-19(31)4-5-22(21)32)34-20-6-8-33-26(15-20)35-27(42)7-9-40-12-10-38(2)11-13-40/h4-6,8,14-16H,7,9-13,17-18H2,1-3H3,(H2,33,34,35,36,42).

What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 625.11 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 175604641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).