5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile

C27H24FN3O3 — CID 57119758

IUPAC5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile
SMILESCC(c1cccnc1)[C@H](CCOc1ccc(-c2ccc(F)c(C#N)c2)cc1)n1c(O)ccc1O
InChIInChI=1S/C27H24FN3O3/c1-18(21-3-2-13-30-17-21)25(31-26(32)10-11-27(31)33)12-14-34-23-7-4-19(5-8-23)20-6-9-24(28)22(15-20)16-29/h2-11,13,15,17-18,25,32-33H,12,14H2,1H3/t18?,25-/m0/s1
InChIKeyODFPGZXEBBUEDT-LYIYLXCWSA-N
MW457.51 g/mol
LogP5.79
Rot. Bonds8

About 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile

5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile (PubChem CID 57119758) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile
PubChem CID57119758
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile
SMILESCC(c1cccnc1)[C@H](CCOc1ccc(-c2ccc(F)c(C#N)c2)cc1)n1c(O)ccc1O
InChIInChI=1S/C27H24FN3O3/c1-18(21-3-2-13-30-17-21)25(31-26(32)10-11-27(31)33)12-14-34-23-7-4-19(5-8-23)20-6-9-24(28)22(15-20)16-29/h2-11,13,15,17-18,25,32-33H,12,14H2,1H3/t18?,25-/m0/s1
InChIKeyODFPGZXEBBUEDT-LYIYLXCWSA-N
XLogP5.79
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777738
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745
US9714221, Example 108
CID 130232786
US9714221, Example 109
CID 137194219
1-[Hydroxy-(4-methoxyphenyl)methyl]-2,3-diphenyl-indolizine-7-carbonitrile
CID 491875
4-[3-[4-[(3,5-Difluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777740
US9714221, Example 34
CID 130232351
US9714221, Example 91
CID 130232826
US11149031, Example 1
CID 134534051

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile (CID 57119758) is 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile is CC(c1cccnc1)[C@H](CCOc1ccc(-c2ccc(F)c(C#N)c2)cc1)n1c(O)ccc1O.
What is the InChIKey of 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile?
The InChIKey is ODFPGZXEBBUEDT-LYIYLXCWSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-18(21-3-2-13-30-17-21)25(31-26(32)10-11-27(31)33)12-14-34-23-7-4-19(5-8-23)20-6-9-24(28)22(15-20)16-29/h2-11,13,15,17-18,25,32-33H,12,14H2,1H3/t18?,25-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile?
5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile has a molecular weight of 457.51 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylpentoxy]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 57119758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).