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

C27H25FN4O4 — CID 135337400

IUPAC1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cncc(OC)n12
InChIInChI=1S/C27H25FN4O4/c1-4-23(33)31-14-6-7-19(31)27-30-26(20-15-29-16-24(35-3)32(20)27)17-10-12-18(13-11-17)36-22-9-5-8-21(34-2)25(22)28/h4-5,8-13,15-16,19H,1,6-7,14H2,2-3H3/t19-/m0/s1
InChIKeyRUOKSYHBICMNEH-IBGZPJMESA-N
MW488.52 g/mol
LogP5.19
Rot. Bonds7

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

1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337400) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337400
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cncc(OC)n12
InChIInChI=1S/C27H25FN4O4/c1-4-23(33)31-14-6-7-19(31)27-30-26(20-15-29-16-24(35-3)32(20)27)17-10-12-18(13-11-17)36-22-9-5-8-21(34-2)25(22)28/h4-5,8-13,15-16,19H,1,6-7,14H2,2-3H3/t19-/m0/s1
InChIKeyRUOKSYHBICMNEH-IBGZPJMESA-N
XLogP5.19
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methoxy-benzyloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-pyrimidin-2-ylamine
CID 10225532
4-[(R)-2-(4-Fluoro-phenyl)-5-(4-methoxy-benzyloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-pyrimidin-2-ylamine
CID 44404432
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
1-{2-Methoxy-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CID 52948665
3-Cyclobutyl-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960806
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
US11111233, Example 12
CID 134228672
US11111233, Example 7
CID 134228868
4-[[7-(4-Cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine
CID 168269811
7-(4-Cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 168273245
2-(2,4-Dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 168276153
7-(4-Cyclopentylpiperazin-1-yl)-2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridine
CID 168276602

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337400) is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cncc(OC)n12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RUOKSYHBICMNEH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-23(33)31-14-6-7-19(31)27-30-26(20-15-29-16-24(35-3)32(20)27)17-10-12-18(13-11-17)36-22-9-5-8-21(34-2)25(22)28/h4-5,8-13,15-16,19H,1,6-7,14H2,2-3H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 488.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).