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

C28H28FN3O4S — CID 58065455

IUPAC[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C28H28FN3O4S/c1-18(17-34-2)35-21-13-20(24-6-7-25(31-24)27-30-9-12-37-27)14-22(16-21)36-26-8-5-19(15-23(26)29)28(33)32-10-3-4-11-32/h5-9,12-16,18,31H,3-4,10-11,17H2,1-2H3/t18-/m0/s1
InChIKeyNFSALTBTJFBYGJ-SFHVURJKSA-N
MW521.61 g/mol
LogP6.39
Rot. Bonds9

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

[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58065455) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID58065455
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C28H28FN3O4S/c1-18(17-34-2)35-21-13-20(24-6-7-25(31-24)27-30-9-12-37-27)14-22(16-21)36-26-8-5-19(15-23(26)29)28(33)32-10-3-4-11-32/h5-9,12-16,18,31H,3-4,10-11,17H2,1-2H3/t18-/m0/s1
InChIKeyNFSALTBTJFBYGJ-SFHVURJKSA-N
XLogP6.39
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 58065455) is [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCCC3)cc2F)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NFSALTBTJFBYGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-18(17-34-2)35-21-13-20(24-6-7-25(31-24)27-30-9-12-37-27)14-22(16-21)36-26-8-5-19(15-23(26)29)28(33)32-10-3-4-11-32/h5-9,12-16,18,31H,3-4,10-11,17H2,1-2H3/t18-/m0/s1.
What are the key properties of [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone?
[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 521.61 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58065455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).