[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone

C23H17FN2O4 — CID 91561976

IUPAC[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1-c1c(C(=O)c2cccnc2)c(O)c(O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O4/c1-30-18-7-3-2-6-17(18)20-19(21(27)14-5-4-12-25-13-14)22(28)23(29)26(20)16-10-8-15(24)9-11-16/h2-13,28-29H,1H3
InChIKeyDWWQUENEXLGOQL-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.33
Rot. Bonds5

About [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone

[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone (PubChem CID 91561976) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone
PubChem CID91561976
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1-c1c(C(=O)c2cccnc2)c(O)c(O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O4/c1-30-18-7-3-2-6-17(18)20-19(21(27)14-5-4-12-25-13-14)22(28)23(29)26(20)16-10-8-15(24)9-11-16/h2-13,28-29H,1H3
InChIKeyDWWQUENEXLGOQL-UHFFFAOYSA-N
XLogP4.33
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone (CID 91561976) is [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone is COc1ccccc1-c1c(C(=O)c2cccnc2)c(O)c(O)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone?
The InChIKey is DWWQUENEXLGOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-30-18-7-3-2-6-17(18)20-19(21(27)14-5-4-12-25-13-14)22(28)23(29)26(20)16-10-8-15(24)9-11-16/h2-13,28-29H,1H3.
What are the key properties of [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone?
[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone has a molecular weight of 404.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 91561976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).