[3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C30H33F4N5O3Se — CID 178126055

About [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 178126055) has the molecular formula C30H33F4N5O3Se and a molecular weight of 666.58 g/mol. Its IUPAC name is [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• PubChem CID: 178126055
• Molecular Formula: C30H33F4N5O3Se
• Molecular Weight: 666.58 g/mol
• Exact Mass: 667.17
• IUPAC Name: [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
• SMILES: COc1ccc(C(=O)N2CC(C)(O)C2)cc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccn2c1[Se]C(F)(F)F
• InChI: InChI=1S/C30H33F4N5O3Se/c1-29(41)17-38(18-29)27(40)19-8-9-26(42-3)24(14-19)35-11-4-6-20-15-25-23(36-22-10-13-37(2)16-21(22)31)7-5-12-39(25)28(20)43-30(32,33)34/h5,7-9,12,14-15,21-22,35-36,41H,10-11,13,16-18H2,1-3H3
• InChIKey: KBZLROOXJUCNNG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 81.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The IUPAC name of [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 178126055) is [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

What is the SMILES notation for [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The canonical SMILES for [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is COc1ccc(C(=O)N2CC(C)(O)C2)cc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccn2c1[Se]C(F)(F)F.

What is the InChIKey of [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

The InChIKey is KBZLROOXJUCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3Se/c1-29(41)17-38(18-29)27(40)19-8-9-26(42-3)24(14-19)35-11-4-6-20-15-25-23(36-22-10-13-37(2)16-21(22)31)7-5-12-39(25)28(20)43-30(32,33)34/h5,7-9,12,14-15,21-22,35-36,41H,10-11,13,16-18H2,1-3H3.

What are the key properties of [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?

[3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 666.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[8-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxyphenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 178126055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).