tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate

C31H38ClFN8O3 — CID 168985230

About tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate (PubChem CID 168985230) has the molecular formula C31H38ClFN8O3 and a molecular weight of 625.15 g/mol. Its IUPAC name is tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate
• PubChem CID: 168985230
• Molecular Formula: C31H38ClFN8O3
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.27
• IUPAC Name: tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate
• SMILES: CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CN(C(=O)OC(C)(C)C)C3)ccn2)CC1
• InChI: InChI=1S/C31H38ClFN8O3/c1-31(2,3)44-30(43)41-18-20(19-41)29-26(17-25(37-38-29)23-15-21(32)5-6-24(23)33)35-22-7-9-34-27(16-22)36-28(42)8-10-40-13-11-39(4)12-14-40/h5-7,9,15-17,20H,8,10-14,18-19H2,1-4H3,(H2,34,35,36,37,42)
• InChIKey: ANVUHMDPGWFCNJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate (CID 168985230) is tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate is CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CN(C(=O)OC(C)(C)C)C3)ccn2)CC1.

What is the InChIKey of tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate?

The InChIKey is ANVUHMDPGWFCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN8O3/c1-31(2,3)44-30(43)41-18-20(19-41)29-26(17-25(37-38-29)23-15-21(32)5-6-24(23)33)35-22-7-9-34-27(16-22)36-28(42)8-10-40-13-11-39(4)12-14-40/h5-7,9,15-17,20H,8,10-14,18-19H2,1-4H3,(H2,34,35,36,37,42).

What are the key properties of tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate?

tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate has a molecular weight of 625.15 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168985230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).