ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate

C31H27F3N6O7 — CID 51040121

IUPACethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1
InChIInChI=1S/C31H27F3N6O7/c1-4-30(31(32,33)34,47-28(41)20-6-9-22(10-7-20)40(43)44)25-18-38(37-36-25)17-19-12-13-39-23(14-19)15-24(29(42)46-5-2)27(39)21-8-11-26(45-3)35-16-21/h6-16,18H,4-5,17H2,1-3H3
InChIKeyVOMYBOUSQLUTIS-UHFFFAOYSA-N
MW652.59 g/mol
LogP5.76
Rot. Bonds11

About ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51040121) has the molecular formula C31H27F3N6O7 and a molecular weight of 652.59 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51040121
Molecular FormulaC31H27F3N6O7
Molecular Weight652.59 g/mol
Exact Mass652.19
IUPAC Nameethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1
InChIInChI=1S/C31H27F3N6O7/c1-4-30(31(32,33)34,47-28(41)20-6-9-22(10-7-20)40(43)44)25-18-38(37-36-25)17-19-12-13-39-23(14-19)15-24(29(42)46-5-2)27(39)21-8-11-26(45-3)35-16-21/h6-16,18H,4-5,17H2,1-3H3
InChIKeyVOMYBOUSQLUTIS-UHFFFAOYSA-N
XLogP5.76
TPSA152.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51040121) is ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1-c1ccc(OC)nc1.
What is the InChIKey of ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is VOMYBOUSQLUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O7/c1-4-30(31(32,33)34,47-28(41)20-6-9-22(10-7-20)40(43)44)25-18-38(37-36-25)17-19-12-13-39-23(14-19)15-24(29(42)46-5-2)27(39)21-8-11-26(45-3)35-16-21/h6-16,18H,4-5,17H2,1-3H3.
What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 652.59 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxy-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51040121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).