N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline

C26H26F5N3O3S — CID 177247220

About N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline

N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline (PubChem CID 177247220) has the molecular formula C26H26F5N3O3S and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline.

Molecular Properties

• Compound Name: N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline
• PubChem CID: 177247220
• Molecular Formula: C26H26F5N3O3S
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline
• SMILES: COc1cc(S(=O)(=O)C(C)C)ccc1NCC#Cc1cc2c(N3CC(F)(F)C3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C26H26F5N3O3S/c1-17(2)38(35,36)19-9-10-21(24(13-19)37-3)32-11-5-6-18-12-20-22(33-14-25(27,28)15-33)7-4-8-23(20)34(18)16-26(29,30)31/h4,7-10,12-13,17,32H,11,14-16H2,1-3H3
• InChIKey: GSFNVVPRHXSYLV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline?

The IUPAC name of N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline (CID 177247220) is N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline.

What is the SMILES notation for N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline?

The canonical SMILES for N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline is COc1cc(S(=O)(=O)C(C)C)ccc1NCC#Cc1cc2c(N3CC(F)(F)C3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline?

The InChIKey is GSFNVVPRHXSYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O3S/c1-17(2)38(35,36)19-9-10-21(24(13-19)37-3)32-11-5-6-18-12-20-22(33-14-25(27,28)15-33)7-4-8-23(20)34(18)16-26(29,30)31/h4,7-10,12-13,17,32H,11,14-16H2,1-3H3.

What are the key properties of N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline?

N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline has a molecular weight of 555.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,3-difluoroazetidin-1-yl)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-methoxy-4-propan-2-ylsulfonylaniline is sourced from PubChem (CID 177247220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).