2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol

C24H26FN3O6S — CID 46841358

IUPAC2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H](CCO)O3)[nH]2)c1
InChIInChI=1S/C24H26FN3O6S/c1-15(12-25)32-19-9-16(21-4-5-22(28-21)24-27-14-18(34-24)7-8-29)10-20(11-19)33-17-3-6-23(26-13-17)35(2,30)31/h3-6,9-11,13,15,18,28-29H,7-8,12,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyGYBFTLBWPVMCRK-YJBOKZPZSA-N
MW503.55 g/mol
LogP3.54
Rot. Bonds10

About 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol

2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol (PubChem CID 46841358) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol
PubChem CID46841358
Molecular FormulaC24H26FN3O6S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H](CCO)O3)[nH]2)c1
InChIInChI=1S/C24H26FN3O6S/c1-15(12-25)32-19-9-16(21-4-5-22(28-21)24-27-14-18(34-24)7-8-29)10-20(11-19)33-17-3-6-23(26-13-17)35(2,30)31/h3-6,9-11,13,15,18,28-29H,7-8,12,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyGYBFTLBWPVMCRK-YJBOKZPZSA-N
XLogP3.54
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol?
The IUPAC name of 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol (CID 46841358) is 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol.
What is the SMILES notation for 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol?
The canonical SMILES for 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol is C[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H](CCO)O3)[nH]2)c1.
What is the InChIKey of 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol?
The InChIKey is GYBFTLBWPVMCRK-YJBOKZPZSA-N. The full InChI is InChI=1S/C24H26FN3O6S/c1-15(12-25)32-19-9-16(21-4-5-22(28-21)24-27-14-18(34-24)7-8-29)10-20(11-19)33-17-3-6-23(26-13-17)35(2,30)31/h3-6,9-11,13,15,18,28-29H,7-8,12,14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol?
2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol has a molecular weight of 503.55 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 46841358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).