2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

C33H38F3N5O4S — CID 170250981

About 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile (PubChem CID 170250981) has the molecular formula C33H38F3N5O4S and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
• PubChem CID: 170250981
• Molecular Formula: C33H38F3N5O4S
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.26
• IUPAC Name: 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
• SMILES: CC1(N2CCOCC2)CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OCC#N)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C33H38F3N5O4S/c1-32(40-16-19-44-20-17-40)12-10-24(11-13-32)39-28-6-3-7-30-27(28)21-25(41(30)23-33(34,35)36)5-4-15-38-29-9-8-26(46(2,42)43)22-31(29)45-18-14-37/h3,6-9,21-22,24,38-39H,10-13,15-20,23H2,1-2H3
• InChIKey: RFHCDDWNRQQIHU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 108.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?

The IUPAC name of 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile (CID 170250981) is 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.

What is the SMILES notation for 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?

The canonical SMILES for 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is CC1(N2CCOCC2)CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OCC#N)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?

The InChIKey is RFHCDDWNRQQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O4S/c1-32(40-16-19-44-20-17-40)12-10-24(11-13-32)39-28-6-3-7-30-27(28)21-25(41(30)23-33(34,35)36)5-4-15-38-29-9-8-26(46(2,42)43)22-31(29)45-18-14-37/h3,6-9,21-22,24,38-39H,10-13,15-20,23H2,1-2H3.

What are the key properties of 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?

2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile has a molecular weight of 657.76 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is sourced from PubChem (CID 170250981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).