5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

C30H31F3N6O5S — CID 67692701

IUPAC5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NCS(=O)(=O)CC(F)(F)F)cc1)NCC(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C30H31F3N6O5S/c1-18(36-14-27(40)23-10-22(12-34)28(35)37-13-23)8-20-4-7-25-21(9-20)11-26(29(41)42)39(25)15-19-2-5-24(6-3-19)38-17-45(43,44)16-30(31,32)33/h2-7,9-11,13,18,27,36,38,40H,8,14-17H2,1H3,(H2,35,37)(H,41,42)
InChIKeyOWTAQYONFHDLIS-UHFFFAOYSA-N
MW644.68 g/mol
LogP3.84
Rot. Bonds13

About 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 67692701) 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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
PubChem CID67692701
Molecular FormulaC30H31F3N6O5S
Molecular Weight644.68 g/mol
Exact Mass644.20
IUPAC Name5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NCS(=O)(=O)CC(F)(F)F)cc1)NCC(O)c1cnc(N)c(C#N)c1
InChIInChI=1S/C30H31F3N6O5S/c1-18(36-14-27(40)23-10-22(12-34)28(35)37-13-23)8-20-4-7-25-21(9-20)11-26(29(41)42)39(25)15-19-2-5-24(6-3-19)38-17-45(43,44)16-30(31,32)33/h2-7,9-11,13,18,27,36,38,40H,8,14-17H2,1H3,(H2,35,37)(H,41,42)
InChIKeyOWTAQYONFHDLIS-UHFFFAOYSA-N
XLogP3.84
TPSA183.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid with MolForge

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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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (CID 67692701) is 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NCS(=O)(=O)CC(F)(F)F)cc1)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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is OWTAQYONFHDLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O5S/c1-18(36-14-27(40)23-10-22(12-34)28(35)37-13-23)8-20-4-7-25-21(9-20)11-26(29(41)42)39(25)15-19-2-5-24(6-3-19)38-17-45(43,44)16-30(31,32)33/h2-7,9-11,13,18,27,36,38,40H,8,14-17H2,1H3,(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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 644.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 5 hydrogen bond donors, and 10 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-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67692701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).