1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea

C31H38F3N7O5S — CID 167528593

About 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea

1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea (PubChem CID 167528593) has the molecular formula C31H38F3N7O5S and a molecular weight of 677.75 g/mol. Its IUPAC name is 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
• PubChem CID: 167528593
• Molecular Formula: C31H38F3N7O5S
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.26
• IUPAC Name: 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)NC3CCN(CC(C)NC(N)=O)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H38F3N7O5S/c1-20(37-29(35)42)18-40-14-11-21(12-15-40)38-30(43)39-25-7-4-8-27-24(25)16-22(41(27)19-31(32,33)34)6-5-13-36-26-10-9-23(47(3,44)45)17-28(26)46-2/h4,7-10,16-17,20-21,36H,11-15,18-19H2,1-3H3,(H3,35,37,42)(H2,38,39,43)
• InChIKey: ZGGGRERFQQBWGS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 159.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
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 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

The IUPAC name of 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea (CID 167528593) is 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea.

What is the SMILES notation for 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

The canonical SMILES for 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC(=O)NC3CCN(CC(C)NC(N)=O)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

The InChIKey is ZGGGRERFQQBWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O5S/c1-20(37-29(35)42)18-40-14-11-21(12-15-40)38-30(43)39-25-7-4-8-27-24(25)16-22(41(27)19-31(32,33)34)6-5-13-36-26-10-9-23(47(3,44)45)17-28(26)46-2/h4,7-10,16-17,20-21,36H,11-15,18-19H2,1-3H3,(H3,35,37,42)(H2,38,39,43).

What are the key properties of 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea?

1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea has a molecular weight of 677.75 g/mol, XLogP of 3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(carbamoylamino)propyl]piperidin-4-yl]-3-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]urea is sourced from PubChem (CID 167528593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).