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

C28H25FN4O5 — CID 135337762

IUPAC1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12
InChIInChI=1S/C28H25FN4O5/c1-3-22(34)32-15-5-4-7-19(32)27-31-24(26-25(28(35)36)30-14-16-33(26)27)17-10-12-18(13-11-17)38-21-9-6-8-20(37-2)23(21)29/h3,6,8-14,16,19H,1,4-5,7,15H2,2H3,(H,35,36)/t19-/m0/s1
InChIKeyGGOYPYKEMRPROS-IBGZPJMESA-N
MW516.53 g/mol
LogP5.27
Rot. Bonds7

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

1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 135337762) has the molecular formula C28H25FN4O5 and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID135337762
Molecular FormulaC28H25FN4O5
Molecular Weight516.53 g/mol
Exact Mass516.18
IUPAC Name1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12
InChIInChI=1S/C28H25FN4O5/c1-3-22(34)32-15-5-4-7-19(32)27-31-24(26-25(28(35)36)30-14-16-33(26)27)17-10-12-18(13-11-17)38-21-9-6-8-20(37-2)23(21)29/h3,6,8-14,16,19H,1,4-5,7,15H2,2H3,(H,35,36)/t19-/m0/s1
InChIKeyGGOYPYKEMRPROS-IBGZPJMESA-N
XLogP5.27
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 135337762) is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)O)nccn12.
What is the InChIKey of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is GGOYPYKEMRPROS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25FN4O5/c1-3-22(34)32-15-5-4-7-19(32)27-31-24(26-25(28(35)36)30-14-16-33(26)27)17-10-12-18(13-11-17)38-21-9-6-8-20(37-2)23(21)29/h3,6,8-14,16,19H,1,4-5,7,15H2,2H3,(H,35,36)/t19-/m0/s1.
What are the key properties of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid?
1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 516.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 135337762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).