1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H27FN4O3 — CID 135337410

IUPAC1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CC)nccn23)C1
InChIInChI=1S/C28H27FN4O3/c1-4-21-27-26(18-9-11-20(12-10-18)36-23-8-6-7-22(35-3)25(23)29)31-28(33(27)16-14-30-21)19-13-15-32(17-19)24(34)5-2/h5-12,14,16,19H,2,4,13,15,17H2,1,3H3/t19-/m1/s1
InChIKeyVJFYKBMXKUSEHO-LJQANCHMSA-N
MW486.55 g/mol
LogP5.40
Rot. Bonds7

About 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337410) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337410
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CC)nccn23)C1
InChIInChI=1S/C28H27FN4O3/c1-4-21-27-26(18-9-11-20(12-10-18)36-23-8-6-7-22(35-3)25(23)29)31-28(33(27)16-14-30-21)19-13-15-32(17-19)24(34)5-2/h5-12,14,16,19H,2,4,13,15,17H2,1,3H3/t19-/m1/s1
InChIKeyVJFYKBMXKUSEHO-LJQANCHMSA-N
XLogP5.40
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337410) is 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CC)nccn23)C1.
What is the InChIKey of 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VJFYKBMXKUSEHO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-4-21-27-26(18-9-11-20(12-10-18)36-23-8-6-7-22(35-3)25(23)29)31-28(33(27)16-14-30-21)19-13-15-32(17-19)24(34)5-2/h5-12,14,16,19H,2,4,13,15,17H2,1,3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 486.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-ethyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).