ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C23H17ClF3N3O2 — CID 135061722

IUPACethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C23H17ClF3N3O2/c1-2-32-22(31)20-19(28)18-16(23(25,26)27)12-17(13-8-10-14(24)11-9-13)29-21(18)30(20)15-6-4-3-5-7-15/h3-12H,2,28H2,1H3
InChIKeyHFUZRZBYJKPHBB-UHFFFAOYSA-N
MW459.86 g/mol
LogP6.12
Rot. Bonds4

About ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 135061722) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID135061722
Molecular FormulaC23H17ClF3N3O2
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Nameethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2n1-c1ccccc1
InChIInChI=1S/C23H17ClF3N3O2/c1-2-32-22(31)20-19(28)18-16(23(25,26)27)12-17(13-8-10-14(24)11-9-13)29-21(18)30(20)15-6-4-3-5-7-15/h3-12H,2,28H2,1H3
InChIKeyHFUZRZBYJKPHBB-UHFFFAOYSA-N
XLogP6.12
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 135061722) is ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1c(N)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2n1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is HFUZRZBYJKPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c1-2-32-22(31)20-19(28)18-16(23(25,26)27)12-17(13-8-10-14(24)11-9-13)29-21(18)30(20)15-6-4-3-5-7-15/h3-12H,2,28H2,1H3.
What are the key properties of ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 459.86 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-(4-chlorophenyl)-1-phenyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 135061722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).