[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate

C29H24F3N7O6 — CID 123856904

IUPAC[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate
SMILESCOc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(CCC(F)(F)F)OC(=O)c5ccc([N+](=O)[O-])cc5)nn4)ccn23)cn1
InChIInChI=1S/C29H24F3N7O6/c1-44-25-7-4-19(14-34-25)26-22(27(33)40)13-21-12-17(9-11-38(21)26)15-37-16-23(35-36-37)24(8-10-29(30,31)32)45-28(41)18-2-5-20(6-3-18)39(42)43/h2-7,9,11-14,16,24H,8,10,15H2,1H3,(H2,33,40)
InChIKeyFIQDKOLGHCVUGQ-UHFFFAOYSA-N
MW623.55 g/mol
LogP4.90
Rot. Bonds11

About [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate

[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate (PubChem CID 123856904) has the molecular formula C29H24F3N7O6 and a molecular weight of 623.55 g/mol. Its IUPAC name is [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate
PubChem CID123856904
Molecular FormulaC29H24F3N7O6
Molecular Weight623.55 g/mol
Exact Mass623.17
IUPAC Name[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate
SMILESCOc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(CCC(F)(F)F)OC(=O)c5ccc([N+](=O)[O-])cc5)nn4)ccn23)cn1
InChIInChI=1S/C29H24F3N7O6/c1-44-25-7-4-19(14-34-25)26-22(27(33)40)13-21-12-17(9-11-38(21)26)15-37-16-23(35-36-37)24(8-10-29(30,31)32)45-28(41)18-2-5-20(6-3-18)39(42)43/h2-7,9,11-14,16,24H,8,10,15H2,1H3,(H2,33,40)
InChIKeyFIQDKOLGHCVUGQ-UHFFFAOYSA-N
XLogP4.90
TPSA169.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate?
The IUPAC name of [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate (CID 123856904) is [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate.
What is the SMILES notation for [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate?
The canonical SMILES for [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate is COc1ccc(-c2c(C(N)=O)cc3cc(Cn4cc(C(CCC(F)(F)F)OC(=O)c5ccc([N+](=O)[O-])cc5)nn4)ccn23)cn1.
What is the InChIKey of [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate?
The InChIKey is FIQDKOLGHCVUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O6/c1-44-25-7-4-19(14-34-25)26-22(27(33)40)13-21-12-17(9-11-38(21)26)15-37-16-23(35-36-37)24(8-10-29(30,31)32)45-28(41)18-2-5-20(6-3-18)39(42)43/h2-7,9,11-14,16,24H,8,10,15H2,1H3,(H2,33,40).
What are the key properties of [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate?
[1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate has a molecular weight of 623.55 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[2-carbamoyl-3-(6-methoxy-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-4,4,4-trifluorobutyl] 4-nitrobenzoate is sourced from PubChem (CID 123856904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).