N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide

C44H40F2N14O2 — CID 167500329

About N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide

N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide (PubChem CID 167500329) has the molecular formula C44H40F2N14O2 and a molecular weight of 834.90 g/mol. Its IUPAC name is N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide
• PubChem CID: 167500329
• Molecular Formula: C44H40F2N14O2
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.34
• IUPAC Name: N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide
• SMILES: C/N=C1\CCN(c2ccc(C(=O)Nc3cc(F)c4nc(C)c(-c5c(C)nc6c(F)cc(NC(=O)c7ccc(N8CCC(NC)C8)c8ccnnc78)cn56)n4c3)c3nnccc23)C1
• InChI: InChI=1S/C44H40F2N14O2/c1-23-39(59-21-27(17-33(45)41(59)51-23)53-43(61)31-5-7-35(29-9-13-49-55-37(29)31)57-15-11-25(19-57)47-3)40-24(2)52-42-34(46)18-28(22-60(40)42)54-44(62)32-6-8-36(30-10-14-50-56-38(30)32)58-16-12-26(20-58)48-4/h5-10,13-14,17-18,21-22,25,47H,11-12,15-16,19-20H2,1-4H3,(H,53,61)(H,54,62)/b48-26+
• InChIKey: WFGDPDLUECPTOO-DBODXFSMSA-N
• XLogP: 6.01
• TPSA: 175.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide?

The IUPAC name of N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide (CID 167500329) is N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide.

What is the SMILES notation for N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide?

The canonical SMILES for N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide is C/N=C1\CCN(c2ccc(C(=O)Nc3cc(F)c4nc(C)c(-c5c(C)nc6c(F)cc(NC(=O)c7ccc(N8CCC(NC)C8)c8ccnnc78)cn56)n4c3)c3nnccc23)C1.

What is the InChIKey of N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide?

The InChIKey is WFGDPDLUECPTOO-DBODXFSMSA-N. The full InChI is InChI=1S/C44H40F2N14O2/c1-23-39(59-21-27(17-33(45)41(59)51-23)53-43(61)31-5-7-35(29-9-13-49-55-37(29)31)57-15-11-25(19-57)47-3)40-24(2)52-42-34(46)18-28(22-60(40)42)54-44(62)32-6-8-36(30-10-14-50-56-38(30)32)58-16-12-26(20-58)48-4/h5-10,13-14,17-18,21-22,25,47H,11-12,15-16,19-20H2,1-4H3,(H,53,61)(H,54,62)/b48-26+.

What are the key properties of N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide?

N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide has a molecular weight of 834.90 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-fluoro-3-[8-fluoro-2-methyl-6-[[5-(3-methyliminopyrrolidin-1-yl)cinnoline-8-carbonyl]amino]imidazo[1,2-a]pyridin-3-yl]-2-methylimidazo[1,2-a]pyridin-6-yl]-5-[3-(methylamino)pyrrolidin-1-yl]cinnoline-8-carboxamide is sourced from PubChem (CID 167500329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).