2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline

C29H33F3N4O4S — CID 167436588

About 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline

2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline (PubChem CID 167436588) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline.

Molecular Properties

• Compound Name: 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline
• PubChem CID: 167436588
• Molecular Formula: C29H33F3N4O4S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c3c(ccc2n1CC(F)(F)F)OCC(C1CCN(C)CC1)N3
• InChI: InChI=1S/C29H33F3N4O4S/c1-35-13-10-19(11-14-35)24-17-40-26-9-8-25-22(28(26)34-24)15-20(36(25)18-29(30,31)32)5-4-12-33-23-7-6-21(41(3,37)38)16-27(23)39-2/h6-9,15-16,19,24,33-34H,10-14,17-18H2,1-3H3
• InChIKey: PTLPLVPLTZAZPB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline?

The IUPAC name of 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline (CID 167436588) is 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline.

What is the SMILES notation for 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline?

The canonical SMILES for 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c3c(ccc2n1CC(F)(F)F)OCC(C1CCN(C)CC1)N3.

What is the InChIKey of 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline?

The InChIKey is PTLPLVPLTZAZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-35-13-10-19(11-14-35)24-17-40-26-9-8-25-22(28(26)34-24)15-20(36(25)18-29(30,31)32)5-4-12-33-23-7-6-21(41(3,37)38)16-27(23)39-2/h6-9,15-16,19,24,33-34H,10-14,17-18H2,1-3H3.

What are the key properties of 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline?

2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline has a molecular weight of 590.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[3-[2-(1-methylpiperidin-4-yl)-7-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[3,2-f][1,4]benzoxazin-8-yl]prop-2-ynyl]-4-methylsulfonylaniline is sourced from PubChem (CID 167436588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).