8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

C22H25N9O7 — CID 144586293

About 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 144586293) has the molecular formula C22H25N9O7 and a molecular weight of 527.50 g/mol. Its IUPAC name is 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 144586293
• Molecular Formula: C22H25N9O7
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.19
• IUPAC Name: 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
• SMILES: Cn1cc(-c2cn3ncc(C(N)=O)c(NC4CN(C(=O)C5(C#N)CC5)CC4C(O)(O)C(O)(O)O)c3n2)cn1
• InChI: InChI=1S/C22H25N9O7/c1-29-6-11(4-25-29)14-9-31-18(28-14)16(12(5-26-31)17(24)32)27-15-8-30(19(33)20(10-23)2-3-20)7-13(15)21(34,35)22(36,37)38/h4-6,9,13,15,27,34-38H,2-3,7-8H2,1H3,(H2,24,32)
• InChIKey: GAHCRPXBLAMKJD-UHFFFAOYSA-N
• XLogP: -2.92
• TPSA: 248.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (CID 144586293) is 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is Cn1cc(-c2cn3ncc(C(N)=O)c(NC4CN(C(=O)C5(C#N)CC5)CC4C(O)(O)C(O)(O)O)c3n2)cn1.

What is the InChIKey of 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is GAHCRPXBLAMKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O7/c1-29-6-11(4-25-29)14-9-31-18(28-14)16(12(5-26-31)17(24)32)27-15-8-30(19(33)20(10-23)2-3-20)7-13(15)21(34,35)22(36,37)38/h4-6,9,13,15,27,34-38H,2-3,7-8H2,1H3,(H2,24,32).

What are the key properties of 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?

8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 527.50 g/mol, XLogP of -2.92, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 144586293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).