ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

C28H23F2N3O2 — CID 69056889

IUPACethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H23F2N3O2/c1-4-35-25(34)14-13-24-23(16-31)26-17(2)15-18(3)32-28(26)33(24)27(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-15,27H,4H2,1-3H3/b14-13+
InChIKeyHGMNPBPTDSGCDU-BUHFOSPRSA-N
MW471.51 g/mol
LogP6.02
Rot. Bonds6

About ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 69056889) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID69056889
Molecular FormulaC28H23F2N3O2
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Nameethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H23F2N3O2/c1-4-35-25(34)14-13-24-23(16-31)26-17(2)15-18(3)32-28(26)33(24)27(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-15,27H,4H2,1-3H3/b14-13+
InChIKeyHGMNPBPTDSGCDU-BUHFOSPRSA-N
XLogP6.02
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 69056889) is ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The InChIKey is HGMNPBPTDSGCDU-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c1-4-35-25(34)14-13-24-23(16-31)26-17(2)15-18(3)32-28(26)33(24)27(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-15,27H,4H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 471.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 69056889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).