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

C34H33ClFN9O2 — CID 53319542

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

8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53319542) has the molecular formula C34H33ClFN9O2 and a molecular weight of 654.15 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53319542
• Molecular Formula: C34H33ClFN9O2
• Molecular Weight: 654.15 g/mol
• Exact Mass: 653.24
• IUPAC Name: 8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: Cc1nn(C)cc1CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
• InChI: InChI=1S/C34H33ClFN9O2/c1-20-22(18-42(2)40-20)19-43-11-13-44(14-12-43)30-16-28(29(35)17-38-30)34(47)39-24-7-3-21-4-10-26-31(33(37)46)41-45(32(26)27(21)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18H,4,10-14,19H2,1-2H3,(H2,37,46)(H,39,47)
• InChIKey: PBIWOIYTMAPOIG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.15
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53319542) is 8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cc1nn(C)cc1CN1CCN(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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is PBIWOIYTMAPOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN9O2/c1-20-22(18-42(2)40-20)19-43-11-13-44(14-12-43)30-16-28(29(35)17-38-30)34(47)39-24-7-3-21-4-10-26-31(33(37)46)41-45(32(26)27(21)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18H,4,10-14,19H2,1-2H3,(H2,37,46)(H,39,47).

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

8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 654.15 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53319542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).