azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

C27H26FN3O4S — CID 58065447

IUPACazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C27H26FN3O4S/c1-17(16-33-2)34-20-12-19(23-5-6-24(30-23)26-29-8-11-36-26)13-21(15-20)35-25-7-4-18(14-22(25)28)27(32)31-9-3-10-31/h4-8,11-15,17,30H,3,9-10,16H2,1-2H3/t17-/m0/s1
InChIKeyYMKFWIUXCUAWCI-KRWDZBQOSA-N
MW507.59 g/mol
LogP6.00
Rot. Bonds9

About azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (PubChem CID 58065447) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
PubChem CID58065447
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Nameazetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C27H26FN3O4S/c1-17(16-33-2)34-20-12-19(23-5-6-24(30-23)26-29-8-11-36-26)13-21(15-20)35-25-7-4-18(14-22(25)28)27(32)31-9-3-10-31/h4-8,11-15,17,30H,3,9-10,16H2,1-2H3/t17-/m0/s1
InChIKeyYMKFWIUXCUAWCI-KRWDZBQOSA-N
XLogP6.00
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (CID 58065447) is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The canonical SMILES for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
The InChIKey is YMKFWIUXCUAWCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-17(16-33-2)34-20-12-19(23-5-6-24(30-23)26-29-8-11-36-26)13-21(15-20)35-25-7-4-18(14-22(25)28)27(32)31-9-3-10-31/h4-8,11-15,17,30H,3,9-10,16H2,1-2H3/t17-/m0/s1.
What are the key properties of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone has a molecular weight of 507.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 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-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 58065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).