(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid

C26H20FN3O2 — CID 69057598

IUPAC(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H20FN3O2/c1-16-14-17(2)29-26-24(16)21(15-28)22(12-13-23(31)32)30(26)25(18-6-4-3-5-7-18)19-8-10-20(27)11-9-19/h3-14,25H,1-2H3,(H,31,32)/b13-12+
InChIKeyCYSLHARSQRIEMQ-OUKQBFOZSA-N
MW425.46 g/mol
LogP5.40
Rot. Bonds5

About (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid

(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (PubChem CID 69057598) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
PubChem CID69057598
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H20FN3O2/c1-16-14-17(2)29-26-24(16)21(15-28)22(12-13-23(31)32)30(26)25(18-6-4-3-5-7-18)19-8-10-20(27)11-9-19/h3-14,25H,1-2H3,(H,31,32)/b13-12+
InChIKeyCYSLHARSQRIEMQ-OUKQBFOZSA-N
XLogP5.40
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (CID 69057598) is (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The InChIKey is CYSLHARSQRIEMQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-16-14-17(2)29-26-24(16)21(15-28)22(12-13-23(31)32)30(26)25(18-6-4-3-5-7-18)19-8-10-20(27)11-9-19/h3-14,25H,1-2H3,(H,31,32)/b13-12+.
What are the key properties of (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
(E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid has a molecular weight of 425.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69057598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).