tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

C29H35FN6O4 — CID 168978921

About tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168978921) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 168978921
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCOc1c(-c2ccc3cc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cnc3n2)cc2cn(C)nc2c1F
• InChI: InChI=1S/C29H35FN6O4/c1-17-13-35(14-18(2)36(17)28(37)40-29(3,4)5)21-10-19-8-9-23(32-27(19)31-12-21)22-11-20-15-34(6)33-25(20)24(30)26(22)39-16-38-7/h8-12,15,17-18H,13-14,16H2,1-7H3/t17-,18+
• InChIKey: HZMFKFRGCBPTBV-HDICACEKSA-N
• XLogP: 5.14
• TPSA: 94.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 168978921) is tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOc1c(-c2ccc3cc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cnc3n2)cc2cn(C)nc2c1F.

What is the InChIKey of tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is HZMFKFRGCBPTBV-HDICACEKSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-17-13-35(14-18(2)36(17)28(37)40-29(3,4)5)21-10-19-8-9-23(32-27(19)31-12-21)22-11-20-15-34(6)33-25(20)24(30)26(22)39-16-38-7/h8-12,15,17-18H,13-14,16H2,1-7H3/t17-,18+.

What are the key properties of tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168978921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).