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

C29H25FN4O5 — CID 135338442

IUPAC3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12
InChIInChI=1S/C29H25FN4O5/c1-3-7-23(35)33-16-5-4-8-20(33)28-32-25(27-26(29(36)37)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-6-9-21(38-2)24(22)30/h6,9-15,17,20H,4-5,8,16H2,1-2H3,(H,36,37)/t20-/m0/s1
InChIKeyBPGVVRUPKNFLHW-FQEVSTJZSA-N
MW528.54 g/mol
LogP5.11
Rot. Bonds6

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

3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 135338442) has the molecular formula C29H25FN4O5 and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID135338442
Molecular FormulaC29H25FN4O5
Molecular Weight528.54 g/mol
Exact Mass528.18
IUPAC Name3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12
InChIInChI=1S/C29H25FN4O5/c1-3-7-23(35)33-16-5-4-8-20(33)28-32-25(27-26(29(36)37)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-6-9-21(38-2)24(22)30/h6,9-15,17,20H,4-5,8,16H2,1-2H3,(H,36,37)/t20-/m0/s1
InChIKeyBPGVVRUPKNFLHW-FQEVSTJZSA-N
XLogP5.11
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.11
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-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 135338442) is 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12.
What is the InChIKey of 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is BPGVVRUPKNFLHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25FN4O5/c1-3-7-23(35)33-16-5-4-8-20(33)28-32-25(27-26(29(36)37)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-6-9-21(38-2)24(22)30/h6,9-15,17,20H,4-5,8,16H2,1-2H3,(H,36,37)/t20-/m0/s1.
What are the key properties of 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 528.54 g/mol, XLogP of 5.11, 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-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 135338442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).