3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

C28H24FN5O4 — CID 135338463

IUPAC3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12
InChIInChI=1S/C28H24FN5O4/c1-3-6-22(35)33-15-5-7-19(33)28-32-24(26-25(27(30)36)31-14-16-34(26)28)17-10-12-18(13-11-17)38-21-9-4-8-20(37-2)23(21)29/h4,8-14,16,19H,5,7,15H2,1-2H3,(H2,30,36)/t19-/m0/s1
InChIKeyQEWBIBJWHWAFFT-IBGZPJMESA-N
MW513.53 g/mol
LogP4.12
Rot. Bonds6

About 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (PubChem CID 135338463) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
PubChem CID135338463
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Name3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12
InChIInChI=1S/C28H24FN5O4/c1-3-6-22(35)33-15-5-7-19(33)28-32-24(26-25(27(30)36)31-14-16-34(26)28)17-10-12-18(13-11-17)38-21-9-4-8-20(37-2)23(21)29/h4,8-14,16,19H,5,7,15H2,1-2H3,(H2,30,36)/t19-/m0/s1
InChIKeyQEWBIBJWHWAFFT-IBGZPJMESA-N
XLogP4.12
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?
The IUPAC name of 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (CID 135338463) is 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.
What is the SMILES notation for 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?
The canonical SMILES for 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12.
What is the InChIKey of 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?
The InChIKey is QEWBIBJWHWAFFT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-3-6-22(35)33-15-5-7-19(33)28-32-24(26-25(27(30)36)31-14-16-34(26)28)17-10-12-18(13-11-17)38-21-9-4-8-20(37-2)23(21)29/h4,8-14,16,19H,5,7,15H2,1-2H3,(H2,30,36)/t19-/m0/s1.
What are the key properties of 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?
3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide has a molecular weight of 513.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is sourced from PubChem (CID 135338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).