8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

C26H22Cl3FN4O2 — CID 171439797

About 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 171439797) has the molecular formula C26H22Cl3FN4O2 and a molecular weight of 547.85 g/mol. Its IUPAC name is 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 171439797
• Molecular Formula: C26H22Cl3FN4O2
• Molecular Weight: 547.85 g/mol
• Exact Mass: 546.08
• IUPAC Name: 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
• SMILES: CC(C)(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnn2c(-c3cc(Cl)c(F)cc3Cl)c(Cl)nc12
• InChI: InChI=1S/C26H22Cl3FN4O2/c1-26(2,3)21-15(25(35)32-19-8-9-36-20-7-5-4-6-13(19)20)12-31-34-22(23(29)33-24(21)34)14-10-17(28)18(30)11-16(14)27/h4-7,10-12,19H,8-9H2,1-3H3,(H,32,35)/t19-/m0/s1
• InChIKey: YYCGZWHWBGFXPK-IBGZPJMESA-N
• XLogP: 7.05
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.85
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (CID 171439797) is 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is CC(C)(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnn2c(-c3cc(Cl)c(F)cc3Cl)c(Cl)nc12.

What is the InChIKey of 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is YYCGZWHWBGFXPK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22Cl3FN4O2/c1-26(2,3)21-15(25(35)32-19-8-9-36-20-7-5-4-6-13(19)20)12-31-34-22(23(29)33-24(21)34)14-10-17(28)18(30)11-16(14)27/h4-7,10-12,19H,8-9H2,1-3H3,(H,32,35)/t19-/m0/s1.

What are the key properties of 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?

8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 547.85 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-chloro-3-(2,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 171439797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).