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

C27H25Cl2FN4O2 — CID 171439800

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

8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 171439800) has the molecular formula C27H25Cl2FN4O2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 171439800
• Molecular Formula: C27H25Cl2FN4O2
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.13
• IUPAC Name: 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide
• SMILES: Cc1nc2c(C(C)(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(F)cc(Cl)c1Cl
• InChI: InChI=1S/C27H25Cl2FN4O2/c1-14-24(17-11-15(30)12-19(28)23(17)29)34-25(32-14)22(27(2,3)4)18(13-31-34)26(35)33-20-9-10-36-21-8-6-5-7-16(20)21/h5-8,11-13,20H,9-10H2,1-4H3,(H,33,35)/t20-/m0/s1
• InChIKey: HYKYRTSDHAIPIT-FQEVSTJZSA-N
• XLogP: 6.70
• 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	527.43
LogP ≤ 5	6.70
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-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide (CID 171439800) is 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide.

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

The canonical SMILES for 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide is Cc1nc2c(C(C)(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(F)cc(Cl)c1Cl.

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

The InChIKey is HYKYRTSDHAIPIT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O2/c1-14-24(17-11-15(30)12-19(28)23(17)29)34-25(32-14)22(27(2,3)4)18(13-31-34)26(35)33-20-9-10-36-21-8-6-5-7-16(20)21/h5-8,11-13,20H,9-10H2,1-4H3,(H,33,35)/t20-/m0/s1.

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

8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 527.43 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-3-(2,3-dichloro-5-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylimidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 171439800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).