4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C32H37N7O4 — CID 77465485

About 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77465485) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 77465485
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C=C(OCc1ccccc1)N1CC(CC)C(Nc2c(C(N)=O)cnn3cc(-c4ccc(CNC(=O)COC)nc4)cc23)C1
• InChI: InChI=1S/C32H37N7O4/c1-4-23-16-38(21(2)43-19-22-8-6-5-7-9-22)18-28(23)37-31-27(32(33)41)15-36-39-17-25(12-29(31)39)24-10-11-26(34-13-24)14-35-30(40)20-42-3/h5-13,15,17,23,28,37H,2,4,14,16,18-20H2,1,3H3,(H2,33,41)(H,35,40)
• InChIKey: UFCMDPHEKNQEEW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77465485) is 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is C=C(OCc1ccccc1)N1CC(CC)C(Nc2c(C(N)=O)cnn3cc(-c4ccc(CNC(=O)COC)nc4)cc23)C1.

What is the InChIKey of 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is UFCMDPHEKNQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-4-23-16-38(21(2)43-19-22-8-6-5-7-9-22)18-28(23)37-31-27(32(33)41)15-36-39-17-25(12-29(31)39)24-10-11-26(34-13-24)14-35-30(40)20-42-3/h5-13,15,17,23,28,37H,2,4,14,16,18-20H2,1,3H3,(H2,33,41)(H,35,40).

What are the key properties of 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77465485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).