6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C40H37ClF6N10O — CID 157267801

About 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 157267801) has the molecular formula C40H37ClF6N10O and a molecular weight of 823.25 g/mol. Its IUPAC name is 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
• PubChem CID: 157267801
• Molecular Formula: C40H37ClF6N10O
• Molecular Weight: 823.25 g/mol
• Exact Mass: 822.27
• IUPAC Name: 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
• SMILES: FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1.[C-]#[N+]C1CCC(N)CC1.[C-]#[N+]C1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
• InChI: InChI=1S/C20H18F3N5O.C13H7ClF3N3.C7H12N2/c1-24-14-5-7-15(8-6-14)26-18-9-10-19-25-12-17(28(19)27-18)13-3-2-4-16(11-13)29-20(21,22)23;14-11-4-5-12-18-7-10(20(12)19-11)8-2-1-3-9(6-8)13(15,16)17;1-9-7-4-2-6(8)3-5-7/h2-4,9-12,14-15H,5-8H2,(H,26,27);1-7H;6-7H,2-5,8H2
• InChIKey: AYERALVGWLLOIN-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 116.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.25
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?

The IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 157267801) is 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

What is the SMILES notation for 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?

The canonical SMILES for 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1.[C-]#[N+]C1CCC(N)CC1.[C-]#[N+]C1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.

What is the InChIKey of 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?

The InChIKey is AYERALVGWLLOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O.C13H7ClF3N3.C7H12N2/c1-24-14-5-7-15(8-6-14)26-18-9-10-19-25-12-17(28(19)27-18)13-3-2-4-16(11-13)29-20(21,22)23;14-11-4-5-12-18-7-10(20(12)19-11)8-2-1-3-9(6-8)13(15,16)17;1-9-7-4-2-6(8)3-5-7/h2-4,9-12,14-15H,5-8H2,(H,26,27);1-7H;6-7H,2-5,8H2.

What are the key properties of 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?

6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 823.25 g/mol, XLogP of 10.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 157267801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).