3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide

C27H22Cl2F3N5O3 — CID 162494471

About 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide

3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 162494471) has the molecular formula C27H22Cl2F3N5O3 and a molecular weight of 592.41 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 162494471
• Molecular Formula: C27H22Cl2F3N5O3
• Molecular Weight: 592.41 g/mol
• Exact Mass: 591.11
• IUPAC Name: 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide
• SMILES: O=C(N[C@H]1CCOc2ccccc21)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)nc2c1N1CCOCC1
• InChI: InChI=1S/C27H22Cl2F3N5O3/c28-16-11-15(12-17(29)13-16)22-24(27(30,31)32)35-25-23(36-6-9-39-10-7-36)19(14-33-37(22)25)26(38)34-20-5-8-40-21-4-2-1-3-18(20)21/h1-4,11-14,20H,5-10H2,(H,34,38)/t20-/m0/s1
• InChIKey: DBYFHIQWJCSSIK-FQEVSTJZSA-N
• XLogP: 5.81
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide (CID 162494471) is 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1cnn2c(-c3cc(Cl)cc(Cl)c3)c(C(F)(F)F)nc2c1N1CCOCC1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is DBYFHIQWJCSSIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22Cl2F3N5O3/c28-16-11-15(12-17(29)13-16)22-24(27(30,31)32)35-25-23(36-6-9-39-10-7-36)19(14-33-37(22)25)26(38)34-20-5-8-40-21-4-2-1-3-18(20)21/h1-4,11-14,20H,5-10H2,(H,34,38)/t20-/m0/s1.

What are the key properties of 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide?

3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 592.41 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 162494471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).