4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C21H20FN7O2 — CID 91937374

About 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937374) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 91937374
• Molecular Formula: C21H20FN7O2
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.17
• IUPAC Name: 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(F)c3)cc12
• InChI: InChI=1S/C21H20FN7O2/c1-12-9-28(19(30)2-4-23)11-16(12)27-20-15(21(24)31)8-26-29-10-14(6-17(20)29)13-3-5-25-18(22)7-13/h3,5-8,10,12,16,27H,2,9,11H2,1H3,(H2,24,31)/t12-,16+/m0/s1
• InChIKey: JFSPTZXXACPXKE-BLLLJJGKSA-N
• XLogP: 1.81
• TPSA: 129.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937374) is 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H]1CN(C(=O)CC#N)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnc(F)c3)cc12.

What is the InChIKey of 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is JFSPTZXXACPXKE-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-12-9-28(19(30)2-4-23)11-16(12)27-20-15(21(24)31)8-26-29-10-14(6-17(20)29)13-3-5-25-18(22)7-13/h3,5-8,10,12,16,27H,2,9,11H2,1H3,(H2,24,31)/t12-,16+/m0/s1.

What are the key properties of 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).