1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile

C24H18FN3O — CID 86760953

IUPAC1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H18FN3O/c1-15-12-16(2)27-24-22(15)20(13-26)21(14-29)28(24)23(17-6-4-3-5-7-17)18-8-10-19(25)11-9-18/h3-12,14,23H,1-2H3
InChIKeyQRFQVLDFGMSZGE-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.11
Rot. Bonds4

About 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile

1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 86760953) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID86760953
Molecular FormulaC24H18FN3O
Molecular Weight383.43 g/mol
Exact Mass383.14
IUPAC Name1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)c(C=O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C24H18FN3O/c1-15-12-16(2)27-24-22(15)20(13-26)21(14-29)28(24)23(17-6-4-3-5-7-17)18-8-10-19(25)11-9-18/h3-12,14,23H,1-2H3
InChIKeyQRFQVLDFGMSZGE-UHFFFAOYSA-N
XLogP5.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 86760953) is 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(C)c2c(C#N)c(C=O)n(C(c3ccccc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is QRFQVLDFGMSZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O/c1-15-12-16(2)27-24-22(15)20(13-26)21(14-29)28(24)23(17-6-4-3-5-7-17)18-8-10-19(25)11-9-18/h3-12,14,23H,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 383.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 86760953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).