butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C35H43FN6O4 — CID 170434815

About butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 170434815) has the molecular formula C35H43FN6O4 and a molecular weight of 630.77 g/mol. Its IUPAC name is butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 170434815
• Molecular Formula: C35H43FN6O4
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.33
• IUPAC Name: butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(CN2CCN(c3cccc4c(-c5ccc(=O)[nH]c5OCc5ccccc5)nn(C)c34)CC2)C(F)C1
• InChI: InChI=1S/C35H43FN6O4/c1-3-4-21-45-35(44)42-16-15-26(29(36)23-42)22-40-17-19-41(20-18-40)30-12-8-11-27-32(38-39(2)33(27)30)28-13-14-31(43)37-34(28)46-24-25-9-6-5-7-10-25/h5-14,26,29H,3-4,15-24H2,1-2H3,(H,37,43)
• InChIKey: PYAJDVALOSGSBN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 170434815) is butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(CN2CCN(c3cccc4c(-c5ccc(=O)[nH]c5OCc5ccccc5)nn(C)c34)CC2)C(F)C1.

What is the InChIKey of butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is PYAJDVALOSGSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O4/c1-3-4-21-45-35(44)42-16-15-26(29(36)23-42)22-40-17-19-41(20-18-40)30-12-8-11-27-32(38-39(2)33(27)30)28-13-14-31(43)37-34(28)46-24-25-9-6-5-7-10-25/h5-14,26,29H,3-4,15-24H2,1-2H3,(H,37,43).

What are the key properties of butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170434815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).