8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C27H24ClFN6O3 — CID 53324815

About 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53324815) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53324815
• Molecular Formula: C27H24ClFN6O3
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.16
• IUPAC Name: 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
• InChI: InChI=1S/C27H24ClFN6O3/c1-38-11-10-31-23-13-21(22(28)14-32-23)27(37)33-17-6-2-15-3-9-19-24(26(30)36)34-35(25(19)20(15)12-17)18-7-4-16(29)5-8-18/h2,4-8,12-14H,3,9-11H2,1H3,(H2,30,36)(H,31,32)(H,33,37)
• InChIKey: IKDWXBUNBCWEPJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53324815) is 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COCCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1.

What is the InChIKey of 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is IKDWXBUNBCWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c1-38-11-10-31-23-13-21(22(28)14-32-23)27(37)33-17-6-2-15-3-9-19-24(26(30)36)34-35(25(19)20(15)12-17)18-7-4-16(29)5-8-18/h2,4-8,12-14H,3,9-11H2,1H3,(H2,30,36)(H,31,32)(H,33,37).

What are the key properties of 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53324815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).