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

C29H24F3N7O5 — CID 51040550

IUPAC[2-[1-[[2-carbamoyl-3-(6-methyl-3-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(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H24F3N7O5/c1-3-28(29(30,31)32,44-27(41)19-6-8-21(9-7-19)39(42)43)24-16-37(36-35-24)15-18-10-11-38-22(12-18)13-23(26(33)40)25(38)20-5-4-17(2)34-14-20/h4-14,16H,3,15H2,1-2H3,(H2,33,40)
InChIKeyBNFVJINHMYKBLP-UHFFFAOYSA-N
MW607.55 g/mol
LogP4.98
Rot. Bonds9

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

[2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 51040550) has the molecular formula C29H24F3N7O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is [2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
PubChem CID51040550
Molecular FormulaC29H24F3N7O5
Molecular Weight607.55 g/mol
Exact Mass607.18
IUPAC Name[2-[1-[[2-carbamoyl-3-(6-methyl-3-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(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H24F3N7O5/c1-3-28(29(30,31)32,44-27(41)19-6-8-21(9-7-19)39(42)43)24-16-37(36-35-24)15-18-10-11-38-22(12-18)13-23(26(33)40)25(38)20-5-4-17(2)34-14-20/h4-14,16H,3,15H2,1-2H3,(H2,33,40)
InChIKeyBNFVJINHMYKBLP-UHFFFAOYSA-N
XLogP4.98
TPSA160.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 51040550) is [2-[1-[[2-carbamoyl-3-(6-methyl-3-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-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-[[2-carbamoyl-3-(6-methyl-3-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(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of [2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The InChIKey is BNFVJINHMYKBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O5/c1-3-28(29(30,31)32,44-27(41)19-6-8-21(9-7-19)39(42)43)24-16-37(36-35-24)15-18-10-11-38-22(12-18)13-23(26(33)40)25(38)20-5-4-17(2)34-14-20/h4-14,16H,3,15H2,1-2H3,(H2,33,40).
What are the key properties of [2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
[2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 607.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[2-carbamoyl-3-(6-methyl-3-pyridinyl)indolizin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 51040550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).