1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

C32H32ClFN4O2 — CID 146235074

About 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146235074) has the molecular formula C32H32ClFN4O2 and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146235074
• Molecular Formula: C32H32ClFN4O2
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H32ClFN4O2/c1-5-28(39)37-14-16-38(17-15-37)32-24-18-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(35-32)19-40-4)22-11-7-6-10-21(22)20(2)3/h5-13,18,20H,1,14-17,19H2,2-4H3
• InChIKey: WHYRRUKSFSOMJM-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146235074) is 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(COC)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WHYRRUKSFSOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O2/c1-5-28(39)37-14-16-38(17-15-37)32-24-18-25(33)30(23-12-8-9-13-26(23)34)36-31(24)29(27(35-32)19-40-4)22-11-7-6-10-21(22)20(2)3/h5-13,18,20H,1,14-17,19H2,2-4H3.

What are the key properties of 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).