2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C18H18F3N5OS — CID 122515367

About 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122515367) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 122515367
• Molecular Formula: C18H18F3N5OS
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.12
• IUPAC Name: 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
• SMILES: O=C(Nc1ccsc1C(F)(F)F)c1ccc2ccc(N3CCCNCC3)nn12
• InChI: InChI=1S/C18H18F3N5OS/c19-18(20,21)16-13(6-11-28-16)23-17(27)14-4-2-12-3-5-15(24-26(12)14)25-9-1-7-22-8-10-25/h2-6,11,22H,1,7-10H2,(H,23,27)
• InChIKey: GNJRVAAEHZRBLC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 61.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122515367) is 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is O=C(Nc1ccsc1C(F)(F)F)c1ccc2ccc(N3CCCNCC3)nn12.

What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is GNJRVAAEHZRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c19-18(20,21)16-13(6-11-28-16)23-17(27)14-4-2-12-3-5-15(24-26(12)14)25-9-1-7-22-8-10-25/h2-6,11,22H,1,7-10H2,(H,23,27).

What are the key properties of 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?

2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).