3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one

C31H36FN3O2 — CID 90805508

IUPAC3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)c1ccc(CN2CC(Oc3ccc(-c4ccc(CCC(=O)N5CCCC5)c(F)c4)cn3)C2)cc1
InChIInChI=1S/C31H36FN3O2/c1-22(2)24-7-5-23(6-8-24)19-34-20-28(21-34)37-30-13-11-27(18-33-30)26-10-9-25(29(32)17-26)12-14-31(36)35-15-3-4-16-35/h5-11,13,17-18,22,28H,3-4,12,14-16,19-21H2,1-2H3
InChIKeyIARZJTPSEMESCC-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.83
Rot. Bonds9

About 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one

3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 90805508) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID90805508
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)c1ccc(CN2CC(Oc3ccc(-c4ccc(CCC(=O)N5CCCC5)c(F)c4)cn3)C2)cc1
InChIInChI=1S/C31H36FN3O2/c1-22(2)24-7-5-23(6-8-24)19-34-20-28(21-34)37-30-13-11-27(18-33-30)26-10-9-25(29(32)17-26)12-14-31(36)35-15-3-4-16-35/h5-11,13,17-18,22,28H,3-4,12,14-16,19-21H2,1-2H3
InChIKeyIARZJTPSEMESCC-UHFFFAOYSA-N
XLogP5.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one (CID 90805508) is 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one is CC(C)c1ccc(CN2CC(Oc3ccc(-c4ccc(CCC(=O)N5CCCC5)c(F)c4)cn3)C2)cc1.
What is the InChIKey of 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IARZJTPSEMESCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-22(2)24-7-5-23(6-8-24)19-34-20-28(21-34)37-30-13-11-27(18-33-30)26-10-9-25(29(32)17-26)12-14-31(36)35-15-3-4-16-35/h5-11,13,17-18,22,28H,3-4,12,14-16,19-21H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 501.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[6-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 90805508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).