2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine

C25H23ClF2N2O — CID 42634581

IUPAC2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESCCC(C)Oc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C25H23ClF2N2O/c1-3-15(2)31-24-12-8-17(14-29-24)16-7-9-18(19(26)13-16)22-10-11-23(30-22)25-20(27)5-4-6-21(25)28/h4-9,12-15,22H,3,10-11H2,1-2H3/t15?,22-/m1/s1
InChIKeyYXXAERMOWPRHGD-ZZAPORBBSA-N
MW440.92 g/mol
LogP7.18
Rot. Bonds6

About 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine

2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (PubChem CID 42634581) has the molecular formula C25H23ClF2N2O and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
PubChem CID42634581
Molecular FormulaC25H23ClF2N2O
Molecular Weight440.92 g/mol
Exact Mass440.15
IUPAC Name2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
SMILESCCC(C)Oc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C25H23ClF2N2O/c1-3-15(2)31-24-12-8-17(14-29-24)16-7-9-18(19(26)13-16)22-10-11-23(30-22)25-20(27)5-4-6-21(25)28/h4-9,12-15,22H,3,10-11H2,1-2H3/t15?,22-/m1/s1
InChIKeyYXXAERMOWPRHGD-ZZAPORBBSA-N
XLogP7.18
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The IUPAC name of 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine (CID 42634581) is 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine.
What is the SMILES notation for 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The canonical SMILES for 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is CCC(C)Oc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1.
What is the InChIKey of 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
The InChIKey is YXXAERMOWPRHGD-ZZAPORBBSA-N. The full InChI is InChI=1S/C25H23ClF2N2O/c1-3-15(2)31-24-12-8-17(14-29-24)16-7-9-18(19(26)13-16)22-10-11-23(30-22)25-20(27)5-4-6-21(25)28/h4-9,12-15,22H,3,10-11H2,1-2H3/t15?,22-/m1/s1.
What are the key properties of 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine?
2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine has a molecular weight of 440.92 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine is sourced from PubChem (CID 42634581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).