2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C32H33ClF3N9O2 — CID 165145453

About 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 165145453) has the molecular formula C32H33ClF3N9O2 and a molecular weight of 668.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 165145453
• Molecular Formula: C32H33ClF3N9O2
• Molecular Weight: 668.12 g/mol
• Exact Mass: 667.24
• IUPAC Name: 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCC(n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(=O)n(-c5cccc(Cl)c5C)c(C(F)(F)F)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C32H33ClF3N9O2/c1-6-25(46)43-13-11-20(14-19(43)10-12-37)45-28-21-15-24(32(34,35)36)44(23-9-7-8-22(33)18(23)2)30(47)26(21)38-29(27(28)39-40-45)42-16-31(3,17-42)41(4)5/h6-9,15,19-20H,1,10-11,13-14,16-17H2,2-5H3/t19-,20?/m1/s1
• InChIKey: FOUCEULXGOKGLX-FIWHBWSRSA-N
• XLogP: 4.88
• TPSA: 116.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.12
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 165145453) is 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CCC(n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(=O)n(-c5cccc(Cl)c5C)c(C(F)(F)F)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is FOUCEULXGOKGLX-FIWHBWSRSA-N. The full InChI is InChI=1S/C32H33ClF3N9O2/c1-6-25(46)43-13-11-20(14-19(43)10-12-37)45-28-21-15-24(32(34,35)36)44(23-9-7-8-22(33)18(23)2)30(47)26(21)38-29(27(28)39-40-45)42-16-31(3,17-42)41(4)5/h6-9,15,19-20H,1,10-11,13-14,16-17H2,2-5H3/t19-,20?/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 668.12 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-oxo-8-(trifluoromethyl)triazolo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 165145453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).