8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H24ClFN6O3 — CID 22291701

About 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291701) has the molecular formula C28H24ClFN6O3 and a molecular weight of 546.99 g/mol. Its IUPAC name is 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291701
• Molecular Formula: C28H24ClFN6O3
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.16
• IUPAC Name: 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2
• InChI: InChI=1S/C28H24ClFN6O3/c29-22-9-10-23(35-11-13-39-14-12-35)33-25(22)28(38)32-18-5-1-16-2-8-20-24(27(31)37)34-36(26(20)21(16)15-18)19-6-3-17(30)4-7-19/h1,3-7,9-10,15H,2,8,11-14H2,(H2,31,37)(H,32,38)
• InChIKey: GECJKLBXKZXLHK-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291701) is 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3nc(N4CCOCC4)ccc3Cl)cc1-2.

What is the InChIKey of 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is GECJKLBXKZXLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O3/c29-22-9-10-23(35-11-13-39-14-12-35)33-25(22)28(38)32-18-5-1-16-2-8-20-24(27(31)37)34-36(26(20)21(16)15-18)19-6-3-17(30)4-7-19/h1,3-7,9-10,15H,2,8,11-14H2,(H2,31,37)(H,32,38).

What are the key properties of 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 546.99 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloro-6-morpholin-4-ylpyridine-2-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).