2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C31H39ClFN7O3 — CID 176923199

About 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923199) has the molecular formula C31H39ClFN7O3 and a molecular weight of 612.15 g/mol. Its IUPAC name is 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176923199
• Molecular Formula: C31H39ClFN7O3
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCCl)CC3)CC1)C(C)C
• InChI: InChI=1S/C31H39ClFN7O3/c1-4-40(21(2)3)31(41)24-18-22(33)6-7-27(24)43-30-29(35-20-36-37-30)39-16-9-23(10-17-39)42-28-8-13-34-26-11-15-38(14-5-12-32)19-25(26)28/h6-8,13,18,20-21,23H,4-5,9-12,14-17,19H2,1-3H3
• InChIKey: KLWYPZNIBNNDBM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176923199) is 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCCl)CC3)CC1)C(C)C.

What is the InChIKey of 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is KLWYPZNIBNNDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7O3/c1-4-40(21(2)3)31(41)24-18-22(33)6-7-27(24)43-30-29(35-20-36-37-30)39-16-9-23(10-17-39)42-28-8-13-34-26-11-15-38(14-5-12-32)19-25(26)28/h6-8,13,18,20-21,23H,4-5,9-12,14-17,19H2,1-3H3.

What are the key properties of 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 612.15 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).