azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

C27H28FN3O5 — CID 58065495

IUPACazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
SMILESC[C@H]1CN=C(c2ccc(-c3cc(Oc4ccc(C(=O)N5CCC5)cc4F)cc(O[C@@H](C)CO)c3)[nH]2)O1
InChIInChI=1S/C27H28FN3O5/c1-16-14-29-26(35-16)24-6-5-23(30-24)19-10-20(34-17(2)15-32)13-21(11-19)36-25-7-4-18(12-22(25)28)27(33)31-8-3-9-31/h4-7,10-13,16-17,30,32H,3,8-9,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKMCXXBUXDNPCQX-IRXDYDNUSA-N
MW493.54 g/mol
LogP4.38
Rot. Bonds8

About azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (PubChem CID 58065495) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
PubChem CID58065495
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Nameazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
SMILESC[C@H]1CN=C(c2ccc(-c3cc(Oc4ccc(C(=O)N5CCC5)cc4F)cc(O[C@@H](C)CO)c3)[nH]2)O1
InChIInChI=1S/C27H28FN3O5/c1-16-14-29-26(35-16)24-6-5-23(30-24)19-10-20(34-17(2)15-32)13-21(11-19)36-25-7-4-18(12-22(25)28)27(33)31-8-3-9-31/h4-7,10-13,16-17,30,32H,3,8-9,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKMCXXBUXDNPCQX-IRXDYDNUSA-N
XLogP4.38
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (CID 58065495) is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is C[C@H]1CN=C(c2ccc(-c3cc(Oc4ccc(C(=O)N5CCC5)cc4F)cc(O[C@@H](C)CO)c3)[nH]2)O1.
What is the InChIKey of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The InChIKey is KMCXXBUXDNPCQX-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-16-14-29-26(35-16)24-6-5-23(30-24)19-10-20(34-17(2)15-32)13-21(11-19)36-25-7-4-18(12-22(25)28)27(33)31-8-3-9-31/h4-7,10-13,16-17,30,32H,3,8-9,14-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone has a molecular weight of 493.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 58065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).