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

C32H35ClFN9O4 — CID 175604646

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

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (PubChem CID 175604646) has the molecular formula C32H35ClFN9O4 and a molecular weight of 664.14 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
• PubChem CID: 175604646
• Molecular Formula: C32H35ClFN9O4
• Molecular Weight: 664.14 g/mol
• Exact Mass: 663.25
• IUPAC Name: N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
• SMILES: CN1CCN(C2CC(C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4N(C)CC4(C)C(=O)NC(=O)C4=O)ccn3)C2)CC1
• InChI: InChI=1S/C32H35ClFN9O4/c1-32(27(44)30(46)38-31(32)47)17-42(3)28-25(16-24(39-40-28)22-14-19(33)4-5-23(22)34)36-20-6-7-35-26(15-20)37-29(45)18-12-21(13-18)43-10-8-41(2)9-11-43/h4-7,14-16,18,21H,8-13,17H2,1-3H3,(H,38,46,47)(H2,35,36,37,39,45)
• InChIKey: BGMHLLDXHJGRBS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 152.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (CID 175604646) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.

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

The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is CN1CCN(C2CC(C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4N(C)CC4(C)C(=O)NC(=O)C4=O)ccn3)C2)CC1.

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

The InChIKey is BGMHLLDXHJGRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN9O4/c1-32(27(44)30(46)38-31(32)47)17-42(3)28-25(16-24(39-40-28)22-14-19(33)4-5-23(22)34)36-20-6-7-35-26(15-20)37-29(45)18-12-21(13-18)43-10-8-41(2)9-11-43/h4-7,14-16,18,21H,8-13,17H2,1-3H3,(H,38,46,47)(H2,35,36,37,39,45).

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

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide has a molecular weight of 664.14 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 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-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 175604646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).