[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone

C26H29ClFN5O2 — CID 146235159

About [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone

[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone (PubChem CID 146235159) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone
• PubChem CID: 146235159
• Molecular Formula: C26H29ClFN5O2
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.20
• IUPAC Name: [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone
• SMILES: C[C@H]1CC[C@H](C)N1C(=O)c1c(CO)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12
• InChI: InChI=1S/C26H29ClFN5O2/c1-15-7-8-16(2)33(15)26(35)22-21(14-34)30-25(32-11-9-29-10-12-32)18-13-19(27)23(31-24(18)22)17-5-3-4-6-20(17)28/h3-6,13,15-16,29,34H,7-12,14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: LPPSYAVBTOGCIY-HOTGVXAUSA-N
• XLogP: 4.00
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone?

The IUPAC name of [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone (CID 146235159) is [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone?

The canonical SMILES for [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone is C[C@H]1CC[C@H](C)N1C(=O)c1c(CO)nc(N2CCNCC2)c2cc(Cl)c(-c3ccccc3F)nc12.

What is the InChIKey of [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone?

The InChIKey is LPPSYAVBTOGCIY-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-15-7-8-16(2)33(15)26(35)22-21(14-34)30-25(32-11-9-29-10-12-32)18-13-19(27)23(31-24(18)22)17-5-3-4-6-20(17)28/h3-6,13,15-16,29,34H,7-12,14H2,1-2H3/t15-,16-/m0/s1.

What are the key properties of [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone?

[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 498.00 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 146235159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).