methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C31H22Cl2F3N3O3 — CID 159548022

About methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 159548022) has the molecular formula C31H22Cl2F3N3O3 and a molecular weight of 612.44 g/mol. Its IUPAC name is methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
• PubChem CID: 159548022
• Molecular Formula: C31H22Cl2F3N3O3
• Molecular Weight: 612.44 g/mol
• Exact Mass: 611.10
• IUPAC Name: methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2nccc(C#CC3CC3)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H22Cl2F3N3O3/c1-42-30(41)24(39-29(40)25-22(32)5-2-6-23(25)33)16-19-11-12-21(27-20(19)4-3-14-37-27)28-26(31(34,35)36)18(13-15-38-28)10-9-17-7-8-17/h2-6,11-15,17,24H,7-8,16H2,1H3,(H,39,40)/t24-/m0/s1
• InChIKey: VFNMFBDQTSSKAY-DEOSSOPVSA-N
• XLogP: 6.90
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 159548022) is methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2nccc(C#CC3CC3)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The InChIKey is VFNMFBDQTSSKAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O3/c1-42-30(41)24(39-29(40)25-22(32)5-2-6-23(25)33)16-19-11-12-21(27-20(19)4-3-14-37-27)28-26(31(34,35)36)18(13-15-38-28)10-9-17-7-8-17/h2-6,11-15,17,24H,7-8,16H2,1H3,(H,39,40)/t24-/m0/s1.

What are the key properties of methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?

methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 612.44 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 159548022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).