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-carboxamide

C23H24FN5O5 — CID 70867445

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-carboxamide
SMILESCNC(=O)c1cnc(Oc2cc(O[C@@H](C)CF)cc(-c3ccc(C4=N[C@H](CO)CO4)[nH]3)c2)cn1
InChIInChI=1S/C23H24FN5O5/c1-13(8-24)33-16-5-14(18-3-4-19(29-18)23-28-15(11-30)12-32-23)6-17(7-16)34-21-10-26-20(9-27-21)22(31)25-2/h3-7,9-10,13,15,29-30H,8,11-12H2,1-2H3,(H,25,31)/t13-,15+/m0/s1
InChIKeyVAJSRFDUKCCCQX-DZGCQCFKSA-N
MW469.47 g/mol
LogP2.50
Rot. Bonds9

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-carboxamide

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-carboxamide (PubChem CID 70867445) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 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-carboxamide.

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-carboxamide
PubChem CID70867445
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
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-carboxamide
SMILESCNC(=O)c1cnc(Oc2cc(O[C@@H](C)CF)cc(-c3ccc(C4=N[C@H](CO)CO4)[nH]3)c2)cn1
InChIInChI=1S/C23H24FN5O5/c1-13(8-24)33-16-5-14(18-3-4-19(29-18)23-28-15(11-30)12-32-23)6-17(7-16)34-21-10-26-20(9-27-21)22(31)25-2/h3-7,9-10,13,15,29-30H,8,11-12H2,1-2H3,(H,25,31)/t13-,15+/m0/s1
InChIKeyVAJSRFDUKCCCQX-DZGCQCFKSA-N
XLogP2.50
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-carboxamide?
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-carboxamide (CID 70867445) 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-carboxamide.
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-carboxamide?
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-carboxamide is CNC(=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-carboxamide?
The InChIKey is VAJSRFDUKCCCQX-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-13(8-24)33-16-5-14(18-3-4-19(29-18)23-28-15(11-30)12-32-23)6-17(7-16)34-21-10-26-20(9-27-21)22(31)25-2/h3-7,9-10,13,15,29-30H,8,11-12H2,1-2H3,(H,25,31)/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-carboxamide?
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-carboxamide has a molecular weight of 469.47 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-carboxamide is sourced from PubChem (CID 70867445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).