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

C26H19F2N3O2 — CID 69055516

IUPAC3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)O)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H19F2N3O2/c1-15-13-16(2)30-26-24(15)21(14-29)22(11-12-23(32)33)31(26)25(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-13,25H,1-2H3,(H,32,33)
InChIKeyUYXAEUWQNXGEJK-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.54
Rot. Bonds5

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

3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (PubChem CID 69055516) has the molecular formula C26H19F2N3O2 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
PubChem CID69055516
Molecular FormulaC26H19F2N3O2
Molecular Weight443.45 g/mol
Exact Mass443.14
IUPAC Name3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)O)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H19F2N3O2/c1-15-13-16(2)30-26-24(15)21(14-29)22(11-12-23(32)33)31(26)25(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-13,25H,1-2H3,(H,32,33)
InChIKeyUYXAEUWQNXGEJK-UHFFFAOYSA-N
XLogP5.54
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.54
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 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid (CID 69055516) is 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is Cc1cc(C)c2c(C#N)c(C=CC(=O)O)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
The InChIKey is UYXAEUWQNXGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O2/c1-15-13-16(2)30-26-24(15)21(14-29)22(11-12-23(32)33)31(26)25(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-13,25H,1-2H3,(H,32,33).
What are the key properties of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid?
3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid has a molecular weight of 443.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69055516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).