N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide

C30H28ClFN6O3 — CID 143620659

About N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide

N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide (PubChem CID 143620659) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide
• PubChem CID: 143620659
• Molecular Formula: C30H28ClFN6O3
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide
• SMILES: CCCCC(C)(C#N)c1cccc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(Cl)cc2F)c1
• InChI: InChI=1S/C30H28ClFN6O3/c1-3-4-12-30(2,17-33)20-7-5-6-19(13-20)29(40)34-23-15-24(21(31)14-22(23)32)41-27-11-10-26-35-25(16-38(26)37-27)36-28(39)18-8-9-18/h5-7,10-11,13-16,18H,3-4,8-9,12H2,1-2H3,(H,34,40)(H,36,39)
• InChIKey: WWVWPEMPDPJFIZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide?

The IUPAC name of N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide (CID 143620659) is N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide.

What is the SMILES notation for N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide?

The canonical SMILES for N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide is CCCCC(C)(C#N)c1cccc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(Cl)cc2F)c1.

What is the InChIKey of N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide?

The InChIKey is WWVWPEMPDPJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c1-3-4-12-30(2,17-33)20-7-5-6-19(13-20)29(40)34-23-15-24(21(31)14-22(23)32)41-27-11-10-26-35-25(16-38(26)37-27)36-28(39)18-8-9-18/h5-7,10-11,13-16,18H,3-4,8-9,12H2,1-2H3,(H,34,40)(H,36,39).

What are the key properties of N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide?

N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide has a molecular weight of 575.04 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide is sourced from PubChem (CID 143620659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).