5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide

C22H24FN5O6S — CID 46841503

IUPAC5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide
SMILESCNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)CF)cc(-c3ccc(C4=N[C@H](CO)CO4)[nH]3)c2)cn1
InChIInChI=1S/C22H24FN5O6S/c1-13(8-23)33-16-5-14(18-3-4-19(28-18)22-27-15(11-29)12-32-22)6-17(7-16)34-20-9-26-21(10-25-20)35(30,31)24-2/h3-7,9-10,13,15,24,28-29H,8,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHJKIAAHUXSEJKP-DZGCQCFKSA-N
MW505.53 g/mol
LogP2.05
Rot. Bonds10

About 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide

5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide (PubChem CID 46841503) has the molecular formula C22H24FN5O6S and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide.

Molecular Properties

Compound Name5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide
PubChem CID46841503
Molecular FormulaC22H24FN5O6S
Molecular Weight505.53 g/mol
Exact Mass505.14
IUPAC Name5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide
SMILESCNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)CF)cc(-c3ccc(C4=N[C@H](CO)CO4)[nH]3)c2)cn1
InChIInChI=1S/C22H24FN5O6S/c1-13(8-23)33-16-5-14(18-3-4-19(28-18)22-27-15(11-29)12-32-22)6-17(7-16)34-20-9-26-21(10-25-20)35(30,31)24-2/h3-7,9-10,13,15,24,28-29H,8,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyHJKIAAHUXSEJKP-DZGCQCFKSA-N
XLogP2.05
TPSA148.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide?
The IUPAC name of 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide (CID 46841503) is 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide.
What is the SMILES notation for 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide?
The canonical SMILES for 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide is CNS(=O)(=O)c1cnc(Oc2cc(O[C@@H](C)CF)cc(-c3ccc(C4=N[C@H](CO)CO4)[nH]3)c2)cn1.
What is the InChIKey of 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide?
The InChIKey is HJKIAAHUXSEJKP-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H24FN5O6S/c1-13(8-23)33-16-5-14(18-3-4-19(28-18)22-27-15(11-29)12-32-22)6-17(7-16)34-20-9-26-21(10-25-20)35(30,31)24-2/h3-7,9-10,13,15,24,28-29H,8,11-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide?
5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide has a molecular weight of 505.53 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-fluoropropan-2-yl]oxy-5-[5-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-N-methylpyrazine-2-sulfonamide is sourced from PubChem (CID 46841503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).