8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide

C28H26ClFN8O2 — CID 10289751

About 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide (PubChem CID 10289751) has the molecular formula C28H26ClFN8O2 and a molecular weight of 561.02 g/mol. Its IUPAC name is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide
• PubChem CID: 10289751
• Molecular Formula: C28H26ClFN8O2
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.19
• IUPAC Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide
• SMILES: CN1CCN(c2cc(C(=O)Nc3ccc4c(n3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C28H26ClFN8O2/c1-36-10-12-37(13-11-36)23-14-20(21(29)15-32-23)28(40)34-22-9-3-16-2-8-19-25(27(31)39)35-38(26(19)24(16)33-22)18-6-4-17(30)5-7-18/h3-7,9,14-15H,2,8,10-13H2,1H3,(H2,31,39)(H,33,34,40)
• InChIKey: APNKDXAFLNZDOG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide?

The IUPAC name of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide (CID 10289751) is 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide.

What is the SMILES notation for 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide is CN1CCN(c2cc(C(=O)Nc3ccc4c(n3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1.

What is the InChIKey of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide?

The InChIKey is APNKDXAFLNZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O2/c1-36-10-12-37(13-11-36)23-14-20(21(29)15-32-23)28(40)34-22-9-3-16-2-8-19-25(27(31)39)35-38(26(19)24(16)33-22)18-6-4-17(30)5-7-18/h3-7,9,14-15H,2,8,10-13H2,1H3,(H2,31,39)(H,33,34,40).

What are the key properties of 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide?

8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide has a molecular weight of 561.02 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide is sourced from PubChem (CID 10289751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).