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

C29H29F3N6O5S — CID 19079543

IUPAC5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)C(F)(F)F)c1)NCC(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C29H29F3N6O5S/c1-17(35-15-26(39)22-11-21(13-33)27(34)36-14-22)8-18-6-7-24-20(9-18)12-25(28(40)41)38(24)16-19-4-3-5-23(10-19)37(2)44(42,43)29(30,31)32/h3-7,9-12,14,17,26,35,39H,8,15-16H2,1-2H3,(H2,34,36)(H,40,41)
InChIKeyQICJFEFNDZHTAL-UHFFFAOYSA-N
MW630.65 g/mol
LogP3.78
Rot. Bonds11

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

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079543) has the molecular formula C29H29F3N6O5S and a molecular weight of 630.65 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079543
Molecular FormulaC29H29F3N6O5S
Molecular Weight630.65 g/mol
Exact Mass630.19
IUPAC Name5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)C(F)(F)F)c1)NCC(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C29H29F3N6O5S/c1-17(35-15-26(39)22-11-21(13-33)27(34)36-14-22)8-18-6-7-24-20(9-18)12-25(28(40)41)38(24)16-19-4-3-5-23(10-19)37(2)44(42,43)29(30,31)32/h3-7,9-12,14,17,26,35,39H,8,15-16H2,1-2H3,(H2,34,36)(H,40,41)
InChIKeyQICJFEFNDZHTAL-UHFFFAOYSA-N
XLogP3.78
TPSA174.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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(trifluoromethylsulfonyl)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(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid (CID 19079543) is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)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(trifluoromethylsulfonyl)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(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(N(C)S(=O)(=O)C(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(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is QICJFEFNDZHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O5S/c1-17(35-15-26(39)22-11-21(13-33)27(34)36-14-22)8-18-6-7-24-20(9-18)12-25(28(40)41)38(24)16-19-4-3-5-23(10-19)37(2)44(42,43)29(30,31)32/h3-7,9-12,14,17,26,35,39H,8,15-16H2,1-2H3,(H2,34,36)(H,40,41).
What are the key properties of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 630.65 g/mol, XLogP of 3.78, 11 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(trifluoromethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).