1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

C33H35ClFN5O — CID 146235246

About 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146235246) has the molecular formula C33H35ClFN5O and a molecular weight of 572.13 g/mol. Its IUPAC name is 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146235246
• Molecular Formula: C33H35ClFN5O
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.25
• IUPAC Name: 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C33H35ClFN5O/c1-5-11-22-12-7-8-13-23(22)30-28(21-38(3)4)36-33(40-18-16-39(17-19-40)29(41)6-2)25-20-26(34)31(37-32(25)30)24-14-9-10-15-27(24)35/h6-10,12-15,20H,2,5,11,16-19,21H2,1,3-4H3
• InChIKey: GYWLFZIFRBZBQN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	6.61
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-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146235246) is 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.

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

The InChIKey is GYWLFZIFRBZBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O/c1-5-11-22-12-7-8-13-23(22)30-28(21-38(3)4)36-33(40-18-16-39(17-19-40)29(41)6-2)25-20-26(34)31(37-32(25)30)24-14-9-10-15-27(24)35/h6-10,12-15,20H,2,5,11,16-19,21H2,1,3-4H3.

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

1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.13 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).