[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

C29H22F3N7O4 — CID 67036391

IUPAC[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccn3c(-c4ccnc(C)c4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H22F3N7O4/c1-3-28(29(30,31)32,43-27(40)20-4-6-23(7-5-20)39(41)42)25-17-37(36-35-25)16-19-9-11-38-24(13-19)14-22(15-33)26(38)21-8-10-34-18(2)12-21/h4-14,17H,3,16H2,1-2H3
InChIKeyIMZVHFPIJUWLEQ-UHFFFAOYSA-N
MW589.53 g/mol
LogP5.75
Rot. Bonds8

About [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 67036391) has the molecular formula C29H22F3N7O4 and a molecular weight of 589.53 g/mol. Its IUPAC name is [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
PubChem CID67036391
Molecular FormulaC29H22F3N7O4
Molecular Weight589.53 g/mol
Exact Mass589.17
IUPAC Name[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccn3c(-c4ccnc(C)c4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H22F3N7O4/c1-3-28(29(30,31)32,43-27(40)20-4-6-23(7-5-20)39(41)42)25-17-37(36-35-25)16-19-9-11-38-24(13-19)14-22(15-33)26(38)21-8-10-34-18(2)12-21/h4-14,17H,3,16H2,1-2H3
InChIKeyIMZVHFPIJUWLEQ-UHFFFAOYSA-N
XLogP5.75
TPSA141.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 67036391) is [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccn3c(-c4ccnc(C)c4)c(C#N)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The InChIKey is IMZVHFPIJUWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O4/c1-3-28(29(30,31)32,43-27(40)20-4-6-23(7-5-20)39(41)42)25-17-37(36-35-25)16-19-9-11-38-24(13-19)14-22(15-33)26(38)21-8-10-34-18(2)12-21/h4-14,17H,3,16H2,1-2H3.
What are the key properties of [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
[2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 589.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[2-cyano-3-(2-methyl-4-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 67036391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).