[(4R)-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-4-yl]methanol

C23H24FN3O6S — CID 46841357

IUPAC[(4R)-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-4-yl]methanol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=N[C@H](CO)CO3)[nH]2)c1
InChIInChI=1S/C23H24FN3O6S/c1-14(10-24)32-18-7-15(20-4-5-21(27-20)23-26-16(12-28)13-31-23)8-19(9-18)33-17-3-6-22(25-11-17)34(2,29)30/h3-9,11,14,16,27-28H,10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyZOSCBQYTVZNSPC-GOEBONIOSA-N
MW489.53 g/mol
LogP3.15
Rot. Bonds9

About [(4R)-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-4-yl]methanol

[(4R)-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-4-yl]methanol (PubChem CID 46841357) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is [(4R)-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-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-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-4-yl]methanol
PubChem CID46841357
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Name[(4R)-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-4-yl]methanol
SMILESC[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(-c2ccc(C3=N[C@H](CO)CO3)[nH]2)c1
InChIInChI=1S/C23H24FN3O6S/c1-14(10-24)32-18-7-15(20-4-5-21(27-20)23-26-16(12-28)13-31-23)8-19(9-18)33-17-3-6-22(25-11-17)34(2,29)30/h3-9,11,14,16,27-28H,10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyZOSCBQYTVZNSPC-GOEBONIOSA-N
XLogP3.15
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4R)-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-4-yl]methanol?
The IUPAC name of [(4R)-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-4-yl]methanol (CID 46841357) is [(4R)-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-4-yl]methanol.
What is the SMILES notation for [(4R)-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-4-yl]methanol?
The canonical SMILES for [(4R)-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-4-yl]methanol is C[C@@H](CF)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)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-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is ZOSCBQYTVZNSPC-GOEBONIOSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-14(10-24)32-18-7-15(20-4-5-21(27-20)23-26-16(12-28)13-31-23)8-19(9-18)33-17-3-6-22(25-11-17)34(2,29)30/h3-9,11,14,16,27-28H,10,12-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(4R)-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-4-yl]methanol?
[(4R)-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-4-yl]methanol has a molecular weight of 489.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-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-4-yl]methanol is sourced from PubChem (CID 46841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).