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

C29H26ClF2N7O2 — CID 53316874

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

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53316874) has the molecular formula C29H26ClF2N7O2 and a molecular weight of 578.02 g/mol. Its IUPAC name is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53316874
• Molecular Formula: C29H26ClF2N7O2
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.18
• IUPAC Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)c(F)c3)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C29H26ClF2N7O2/c1-37-8-10-38(11-9-37)25-14-21(22(30)15-34-25)29(41)35-17-4-2-16-3-6-19-26(28(33)40)36-39(27(19)20(16)12-17)18-5-7-23(31)24(32)13-18/h2,4-5,7,12-15H,3,6,8-11H2,1H3,(H2,33,40)(H,35,41)
• InChIKey: FURWSAGJNCIHCJ-UHFFFAOYSA-N
• XLogP: 4.07
• 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	578.02
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53316874) is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

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

The canonical SMILES for 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)c(F)c3)CC4)c(Cl)cn2)CC1.

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

The InChIKey is FURWSAGJNCIHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O2/c1-37-8-10-38(11-9-37)25-14-21(22(30)15-34-25)29(41)35-17-4-2-16-3-6-19-26(28(33)40)36-39(27(19)20(16)12-17)18-5-7-23(31)24(32)13-18/h2,4-5,7,12-15H,3,6,8-11H2,1H3,(H2,33,40)(H,35,41).

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

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 578.02 g/mol, XLogP of 4.07, 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-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3,4-difluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53316874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).