1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol

C25H22ClFN2O3 — CID 54210674

IUPAC1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1[C@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H22ClFN2O3/c26-22-14-19(6-10-23(22)27)18-4-8-21(9-5-18)32-16-20(29-24(30)11-12-25(29)31)7-3-17-2-1-13-28-15-17/h1-2,4-6,8-15,20,30-31H,3,7,16H2/t20-/m1/s1
InChIKeyPVSNLMYPDHVPSE-HXUWFJFHSA-N
MW452.91 g/mol
LogP6.01
Rot. Bonds8

About 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol

1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol (PubChem CID 54210674) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
PubChem CID54210674
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1[C@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H22ClFN2O3/c26-22-14-19(6-10-23(22)27)18-4-8-21(9-5-18)32-16-20(29-24(30)11-12-25(29)31)7-3-17-2-1-13-28-15-17/h1-2,4-6,8-15,20,30-31H,3,7,16H2/t20-/m1/s1
InChIKeyPVSNLMYPDHVPSE-HXUWFJFHSA-N
XLogP6.01
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chloro-4-fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 44372042
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
[(2R)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835758
[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835879
2-(4-Chloro-phenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 59835909
3-(4-{[1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methoxy}-2,3-difluorophenyl)propan-1-ol
CID 90406961
US11149031, Example 245
CID 134521044
US9714221, Example 86
CID 130232320
US9714221, Example 80
CID 130232339
US9714221, Example 99
CID 130232343

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The IUPAC name of 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol (CID 54210674) is 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol is Oc1ccc(O)n1[C@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
The InChIKey is PVSNLMYPDHVPSE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c26-22-14-19(6-10-23(22)27)18-4-8-21(9-5-18)32-16-20(29-24(30)11-12-25(29)31)7-3-17-2-1-13-28-15-17/h1-2,4-6,8-15,20,30-31H,3,7,16H2/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol?
1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol has a molecular weight of 452.91 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol is sourced from PubChem (CID 54210674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).