(1S)-1-[(5R)-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]ethane-1,2-diol

C24H26FN3O7S — CID 46841359

IUPAC(1S)-1-[(5R)-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]ethane-1,2-diol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H]([C@@H](O)CO)O3)[nH]2)c1
InChIInChI=1S/C24H26FN3O7S/c1-14(10-25)33-17-7-15(8-18(9-17)34-16-3-6-23(26-11-16)36(2,31)32)19-4-5-20(28-19)24-27-12-22(35-24)21(30)13-29/h3-9,11,14,21-22,28-30H,10,12-13H2,1-2H3/t14-,21-,22+/m0/s1
InChIKeyGDLVNKGWDKFCFU-JQOQJDEVSA-N
MW519.55 g/mol
LogP2.51
Rot. Bonds10

About (1S)-1-[(5R)-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]ethane-1,2-diol

(1S)-1-[(5R)-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]ethane-1,2-diol (PubChem CID 46841359) has the molecular formula C24H26FN3O7S and a molecular weight of 519.55 g/mol. Its IUPAC name is (1S)-1-[(5R)-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]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(5R)-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]ethane-1,2-diol
PubChem CID46841359
Molecular FormulaC24H26FN3O7S
Molecular Weight519.55 g/mol
Exact Mass519.15
IUPAC Name(1S)-1-[(5R)-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]ethane-1,2-diol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H]([C@@H](O)CO)O3)[nH]2)c1
InChIInChI=1S/C24H26FN3O7S/c1-14(10-25)33-17-7-15(8-18(9-17)34-16-3-6-23(26-11-16)36(2,31)32)19-4-5-20(28-19)24-27-12-22(35-24)21(30)13-29/h3-9,11,14,21-22,28-30H,10,12-13H2,1-2H3/t14-,21-,22+/m0/s1
InChIKeyGDLVNKGWDKFCFU-JQOQJDEVSA-N
XLogP2.51
TPSA143.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[(5R)-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]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R)-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]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(5R)-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]ethane-1,2-diol (CID 46841359) is (1S)-1-[(5R)-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]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(5R)-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]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(5R)-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]ethane-1,2-diol is C[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=NC[C@H]([C@@H](O)CO)O3)[nH]2)c1.
What is the InChIKey of (1S)-1-[(5R)-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]ethane-1,2-diol?
The InChIKey is GDLVNKGWDKFCFU-JQOQJDEVSA-N. The full InChI is InChI=1S/C24H26FN3O7S/c1-14(10-25)33-17-7-15(8-18(9-17)34-16-3-6-23(26-11-16)36(2,31)32)19-4-5-20(28-19)24-27-12-22(35-24)21(30)13-29/h3-9,11,14,21-22,28-30H,10,12-13H2,1-2H3/t14-,21-,22+/m0/s1.
What are the key properties of (1S)-1-[(5R)-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]ethane-1,2-diol?
(1S)-1-[(5R)-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]ethane-1,2-diol has a molecular weight of 519.55 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5R)-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]ethane-1,2-diol is sourced from PubChem (CID 46841359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).