[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol

C22H23FN4O6S — CID 46841360

IUPAC[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESC[C@@H](CF)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H](CO)CO3)[nH]2)c1
InChIInChI=1S/C22H23FN4O6S/c1-13(8-23)32-16-5-14(18-3-4-19(27-18)22-26-15(11-28)12-31-22)6-17(7-16)33-20-9-25-21(10-24-20)34(2,29)30/h3-7,9-10,13,15,27-28H,8,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyBGJVQIVPMUXRKB-DZGCQCFKSA-N
MW490.51 g/mol
LogP2.54
Rot. Bonds9

About [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol

[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 46841360) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
PubChem CID46841360
Molecular FormulaC22H23FN4O6S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESC[C@@H](CF)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H](CO)CO3)[nH]2)c1
InChIInChI=1S/C22H23FN4O6S/c1-13(8-23)32-16-5-14(18-3-4-19(27-18)22-26-15(11-28)12-31-22)6-17(7-16)33-20-9-25-21(10-24-20)34(2,29)30/h3-7,9-10,13,15,27-28H,8,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyBGJVQIVPMUXRKB-DZGCQCFKSA-N
XLogP2.54
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 46841360) is [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol is C[C@@H](CF)Oc1cc(Oc2cnc(S(C)(=O)=O)cn2)cc(-c2ccc(C3=N[C@H](CO)CO3)[nH]2)c1.
What is the InChIKey of [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is BGJVQIVPMUXRKB-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-13(8-23)32-16-5-14(18-3-4-19(27-18)22-26-15(11-28)12-31-22)6-17(7-16)33-20-9-25-21(10-24-20)34(2,29)30/h3-7,9-10,13,15,27-28H,8,11-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
[(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol has a molecular weight of 490.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-(5-methylsulfonylpyrazin-2-yl)oxyphenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 46841360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).