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

C29H27ClFN7O2 — CID 10076485

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

8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10076485) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10076485
• Molecular Formula: C29H27ClFN7O2
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.19
• IUPAC Name: 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCCNCC4)ncc3Cl)cc1-2
• InChI: InChI=1S/C29H27ClFN7O2/c30-24-16-34-25(37-12-1-10-33-11-13-37)15-23(24)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16,33H,1,3,9-13H2,(H2,32,39)(H,35,40)
• InChIKey: WHTZEJYWLFWGDO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10076485) is 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

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

The canonical SMILES for 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCCNCC4)ncc3Cl)cc1-2.

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

The InChIKey is WHTZEJYWLFWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c30-24-16-34-25(37-12-1-10-33-11-13-37)15-23(24)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16,33H,1,3,9-13H2,(H2,32,39)(H,35,40).

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

8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 560.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-(1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10076485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).