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

C31H31ClFN7O2 — CID 46229457

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

8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 46229457) has the molecular formula C31H31ClFN7O2 and a molecular weight of 588.09 g/mol. Its IUPAC name is 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 46229457
• Molecular Formula: C31H31ClFN7O2
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.22
• IUPAC Name: 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC(C)N1C
• InChI: InChI=1S/C31H31ClFN7O2/c1-17-15-39(16-18(2)38(17)3)27-13-25(26(32)14-35-27)31(42)36-21-8-4-19-5-11-23-28(30(34)41)37-40(29(23)24(19)12-21)22-9-6-20(33)7-10-22/h4,6-10,12-14,17-18H,5,11,15-16H2,1-3H3,(H2,34,41)(H,36,42)
• InChIKey: IBWXGSQQEHOLIJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 46229457) is 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-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-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC(C)N1C.

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

The InChIKey is IBWXGSQQEHOLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O2/c1-17-15-39(16-18(2)38(17)3)27-13-25(26(32)14-35-27)31(42)36-21-8-4-19-5-11-23-28(30(34)41)37-40(29(23)24(19)12-21)22-9-6-20(33)7-10-22/h4,6-10,12-14,17-18H,5,11,15-16H2,1-3H3,(H2,34,41)(H,36,42).

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

8-[[5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 588.09 g/mol, XLogP of 4.71, 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-(3,4,5-trimethylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 46229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).