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

C29H29FN4O3 — CID 135337584

IUPAC1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[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(CCC)nccn23)C1
InChIInChI=1S/C29H29FN4O3/c1-4-7-22-28-27(19-10-12-21(13-11-19)37-24-9-6-8-23(36-3)26(24)30)32-29(34(28)17-15-31-22)20-14-16-33(18-20)25(35)5-2/h5-6,8-13,15,17,20H,2,4,7,14,16,18H2,1,3H3/t20-/m1/s1
InChIKeyIIZVWFMVMLKIDV-HXUWFJFHSA-N
MW500.57 g/mol
LogP5.79
Rot. Bonds8

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

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337584) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337584
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[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(CCC)nccn23)C1
InChIInChI=1S/C29H29FN4O3/c1-4-7-22-28-27(19-10-12-21(13-11-19)37-24-9-6-8-23(36-3)26(24)30)32-29(34(28)17-15-31-22)20-14-16-33(18-20)25(35)5-2/h5-6,8-13,15,17,20H,2,4,7,14,16,18H2,1,3H3/t20-/m1/s1
InChIKeyIIZVWFMVMLKIDV-HXUWFJFHSA-N
XLogP5.79
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337584) is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[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(CCC)nccn23)C1.
What is the InChIKey of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IIZVWFMVMLKIDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-4-7-22-28-27(19-10-12-21(13-11-19)37-24-9-6-8-23(36-3)26(24)30)32-29(34(28)17-15-31-22)20-14-16-33(18-20)25(35)5-2/h5-6,8-13,15,17,20H,2,4,7,14,16,18H2,1,3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 500.57 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).