3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C33H35ClFN7O4 — CID 175604715

About 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 175604715) has the molecular formula C33H35ClFN7O4 and a molecular weight of 648.14 g/mol. Its IUPAC name is 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 175604715
• Molecular Formula: C33H35ClFN7O4
• Molecular Weight: 648.14 g/mol
• Exact Mass: 647.24
• IUPAC Name: 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3OCc3ccc4c(c3)OC(C)(C)O4)ccn2)CC1
• InChI: InChI=1S/C33H35ClFN7O4/c1-33(2)45-29-7-4-20(14-30(29)46-33)19-44-32-27(17-25(39-40-32)23-15-21(34)5-6-24(23)35)38-22-8-9-37-26(16-22)28(18-31(36)43)42-12-10-41(3)11-13-42/h4-9,14-17,28H,10-13,18-19H2,1-3H3,(H2,36,43)(H,37,38,39)
• InChIKey: UVAIRZUUNKOLFV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.14
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 175604715) is 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

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

The canonical SMILES for 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3OCc3ccc4c(c3)OC(C)(C)O4)ccn2)CC1.

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

The InChIKey is UVAIRZUUNKOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN7O4/c1-33(2)45-29-7-4-20(14-30(29)46-33)19-44-32-27(17-25(39-40-32)23-15-21(34)5-6-24(23)35)38-22-8-9-37-26(16-22)28(18-31(36)43)42-12-10-41(3)11-13-42/h4-9,14-17,28H,10-13,18-19H2,1-3H3,(H2,36,43)(H,37,38,39).

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

3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 648.14 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 175604715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).