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

C30H27FN4O5 — CID 139474754

IUPACmethyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12
InChIInChI=1S/C30H27FN4O5/c1-4-8-24(36)34-17-6-5-9-21(34)29-33-26(28-27(30(37)39-3)32-16-18-35(28)29)19-12-14-20(15-13-19)40-23-11-7-10-22(38-2)25(23)31/h7,10-16,18,21H,5-6,9,17H2,1-3H3/t21-/m0/s1
InChIKeySUQYIWXLTWRDRC-NRFANRHFSA-N
MW542.57 g/mol
LogP5.20
Rot. Bonds6

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

methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate (PubChem CID 139474754) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate
PubChem CID139474754
Molecular FormulaC30H27FN4O5
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC Namemethyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12
InChIInChI=1S/C30H27FN4O5/c1-4-8-24(36)34-17-6-5-9-21(34)29-33-26(28-27(30(37)39-3)32-16-18-35(28)29)19-12-14-20(15-13-19)40-23-11-7-10-22(38-2)25(23)31/h7,10-16,18,21H,5-6,9,17H2,1-3H3/t21-/m0/s1
InChIKeySUQYIWXLTWRDRC-NRFANRHFSA-N
XLogP5.20
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate?
The IUPAC name of methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate (CID 139474754) is methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12.
What is the InChIKey of methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate?
The InChIKey is SUQYIWXLTWRDRC-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-4-8-24(36)34-17-6-5-9-21(34)29-33-26(28-27(30(37)39-3)32-16-18-35(28)29)19-12-14-20(15-13-19)40-23-11-7-10-22(38-2)25(23)31/h7,10-16,18,21H,5-6,9,17H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate?
methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate has a molecular weight of 542.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxylate is sourced from PubChem (CID 139474754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).