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

C30H29ClFN7O2 — CID 22291682

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

8-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291682) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is 8-[[5-chloro-2-(4-methyl-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-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291682
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: 8-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CN1CCCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C30H29ClFN7O2/c1-37-11-2-12-38(14-13-37)26-16-24(25(31)17-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)15-20)21-8-5-19(32)6-9-21/h3,5-9,15-17H,2,4,10-14H2,1H3,(H2,33,40)(H,35,41)
• InChIKey: RXSLSHVXGFJJLU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-(4-methyl-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-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291682) is 8-[[5-chloro-2-(4-methyl-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-(4-methyl-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-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN1CCCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1.

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

The InChIKey is RXSLSHVXGFJJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-37-11-2-12-38(14-13-37)26-16-24(25(31)17-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)15-20)21-8-5-19(32)6-9-21/h3,5-9,15-17H,2,4,10-14H2,1H3,(H2,33,40)(H,35,41).

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

8-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 574.06 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).