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

C27H22Cl2F3N3O2 — CID 171601083

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

7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 171601083) has the molecular formula C27H22Cl2F3N3O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 171601083
• Molecular Formula: C27H22Cl2F3N3O2
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.10
• IUPAC Name: 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnn2c(-c3cc(Cl)cc(Cl)c3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C27H22Cl2F3N3O2/c1-14(2)24-19(26(36)34-21-7-8-37-23-6-4-3-5-18(21)23)13-33-35-22(12-20(25(24)35)27(30,31)32)15-9-16(28)11-17(29)10-15/h3-6,9-14,21H,7-8H2,1-2H3,(H,34,36)/t21-/m0/s1
• InChIKey: QOPWNDLOWMANPB-NRFANRHFSA-N
• XLogP: 7.70
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 171601083) is 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnn2c(-c3cc(Cl)cc(Cl)c3)cc(C(F)(F)F)c12.

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

The InChIKey is QOPWNDLOWMANPB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O2/c1-14(2)24-19(26(36)34-21-7-8-37-23-6-4-3-5-18(21)23)13-33-35-22(12-20(25(24)35)27(30,31)32)15-9-16(28)11-17(29)10-15/h3-6,9-14,21H,7-8H2,1-2H3,(H,34,36)/t21-/m0/s1.

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

7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 548.39 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-yl-5-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 171601083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).