4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde

C20H13F3N4O2 — CID 87384992

IUPAC4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(-c2cccnc2F)c1.O=Cc1c[nH]c(-c2cccnc2F)c1F
InChIInChI=1S/C10H6F2N2O.C10H7FN2O/c11-8-6(5-15)4-14-9(8)7-2-1-3-13-10(7)12;11-10-8(2-1-3-12-10)9-4-7(6-14)5-13-9/h1-5,14H;1-6,13H
InChIKeyRBVASUFMKRJPBL-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.20
Rot. Bonds4

About 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde

4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde (PubChem CID 87384992) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde
PubChem CID87384992
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1c[nH]c(-c2cccnc2F)c1.O=Cc1c[nH]c(-c2cccnc2F)c1F
InChIInChI=1S/C10H6F2N2O.C10H7FN2O/c11-8-6(5-15)4-14-9(8)7-2-1-3-13-10(7)12;11-10-8(2-1-3-12-10)9-4-7(6-14)5-13-9/h1-5,14H;1-6,13H
InChIKeyRBVASUFMKRJPBL-UHFFFAOYSA-N
XLogP4.20
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde (CID 87384992) is 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde is O=Cc1c[nH]c(-c2cccnc2F)c1.O=Cc1c[nH]c(-c2cccnc2F)c1F.
What is the InChIKey of 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde?
The InChIKey is RBVASUFMKRJPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O.C10H7FN2O/c11-8-6(5-15)4-14-9(8)7-2-1-3-13-10(7)12;11-10-8(2-1-3-12-10)9-4-7(6-14)5-13-9/h1-5,14H;1-6,13H.
What are the key properties of 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde?
4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde has a molecular weight of 398.34 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde;5-(2-fluoro-3-pyridinyl)-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 87384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).