5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

C30H31F3N6O5S — CID 19079685

About 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079685) has the molecular formula C30H31F3N6O5S and a molecular weight of 644.68 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 19079685
• Molecular Formula: C30H31F3N6O5S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.20
• IUPAC Name: 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)CC(F)(F)F)c1)NCC(O)c1cnc(N)c(C#N)c1
• InChI: InChI=1S/C30H31F3N6O5S/c1-18(36-15-27(40)23-11-22(13-34)28(35)37-14-23)8-19-6-7-25-21(9-19)12-26(29(41)42)39(25)16-20-4-3-5-24(10-20)38(2)45(43,44)17-30(31,32)33/h3-7,9-12,14,18,27,36,40H,8,15-17H2,1-2H3,(H2,35,37)(H,41,42)
• InChIKey: QWFVGHZSSPYVNC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 174.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (CID 19079685) is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)CC(F)(F)F)c1)NCC(O)c1cnc(N)c(C#N)c1.

What is the InChIKey of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is QWFVGHZSSPYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O5S/c1-18(36-15-27(40)23-11-22(13-34)28(35)37-14-23)8-19-6-7-25-21(9-19)12-26(29(41)42)39(25)16-20-4-3-5-24(10-20)38(2)45(43,44)17-30(31,32)33/h3-7,9-12,14,18,27,36,40H,8,15-17H2,1-2H3,(H2,35,37)(H,41,42).

What are the key properties of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 644.68 g/mol, XLogP of 3.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).