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

C31H31ClFN7O2 — CID 10008543

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

8-[[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10008543) has the molecular formula C31H31ClFN7O2 and a molecular weight of 588.09 g/mol. Its IUPAC name is 8-[[5-chloro-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10008543
• Molecular Formula: C31H31ClFN7O2
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.22
• IUPAC Name: 8-[[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CC(C)N1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C31H31ClFN7O2/c1-18(2)38-11-13-39(14-12-38)27-16-25(26(32)17-35-27)31(42)36-21-7-3-19-4-10-23-28(30(34)41)37-40(29(23)24(19)15-21)22-8-5-20(33)6-9-22/h3,5-9,15-18H,4,10-14H2,1-2H3,(H2,34,41)(H,36,42)
• InChIKey: RIUYPINVLVPTAI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• 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-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10008543) is 8-[[5-chloro-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC(C)N1CCN(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-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is RIUYPINVLVPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O2/c1-18(2)38-11-13-39(14-12-38)27-16-25(26(32)17-35-27)31(42)36-21-7-3-19-4-10-23-28(30(34)41)37-40(29(23)24(19)15-21)22-8-5-20(33)6-9-22/h3,5-9,15-18H,4,10-14H2,1-2H3,(H2,34,41)(H,36,42).

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

8-[[5-chloro-2-(4-propan-2-ylpiperazin-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, 6 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-propan-2-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10008543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).