2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine

C91H92F3N15O11 — CID 157101408

IUPAC2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine
SMILESCC(C)(C)C=O.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)CC#N)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCNC4)n4ccncc34)cc2)c1F.N#CCC(=O)O
InChIInChI=1S/C32H32FN5O3.C27H24FN5O3.C24H23FN4O2.C5H10O.C3H3NO2/c1-32(2,3)17-23(18-34)31(39)37-15-6-7-22(20-37)30-36-29(25-19-35-14-16-38(25)30)21-10-12-24(13-11-21)41-27-9-5-8-26(40-4)28(27)33;1-35-22-5-2-6-23(25(22)28)36-20-9-7-18(8-10-20)26-21-16-30-13-15-33(21)27(31-26)19-4-3-14-32(17-19)24(34)11-12-29;1-30-20-5-2-6-21(22(20)25)31-18-9-7-16(8-10-18)23-19-15-27-12-13-29(19)24(28-23)17-4-3-11-26-14-17;1-5(2,3)4-6;4-2-1-3(5)6/h5,8-14,16-17,19,22H,6-7,15,20H2,1-4H3;2,5-10,13,15-16,19H,3-4,11,14,17H2,1H3;2,5-10,12-13,15,17,26H,3-4,11,14H2,1H3;4H,1-3H3;1H2,(H,5,6)/b23-17+;;;;/t22-;19-;17-;;/m111../s1
InChIKeyAFUOBDFRNOQKDH-PRGGXDKDSA-N
MW1628.82 g/mol
LogP17.51
Rot. Bonds18

About 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine

2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine (PubChem CID 157101408) has the molecular formula C91H92F3N15O11 and a molecular weight of 1628.82 g/mol. Its IUPAC name is 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine
PubChem CID157101408
Molecular FormulaC91H92F3N15O11
Molecular Weight1628.82 g/mol
Exact Mass1627.71
IUPAC Name2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine
SMILESCC(C)(C)C=O.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)CC#N)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCNC4)n4ccncc34)cc2)c1F.N#CCC(=O)O
InChIInChI=1S/C32H32FN5O3.C27H24FN5O3.C24H23FN4O2.C5H10O.C3H3NO2/c1-32(2,3)17-23(18-34)31(39)37-15-6-7-22(20-37)30-36-29(25-19-35-14-16-38(25)30)21-10-12-24(13-11-21)41-27-9-5-8-26(40-4)28(27)33;1-35-22-5-2-6-23(25(22)28)36-20-9-7-18(8-10-20)26-21-16-30-13-15-33(21)27(31-26)19-4-3-14-32(17-19)24(34)11-12-29;1-30-20-5-2-6-21(22(20)25)31-18-9-7-16(8-10-18)23-19-15-27-12-13-29(19)24(28-23)17-4-3-11-26-14-17;1-5(2,3)4-6;4-2-1-3(5)6/h5,8-14,16-17,19,22H,6-7,15,20H2,1-4H3;2,5-10,13,15-16,19H,3-4,11,14,17H2,1H3;2,5-10,12-13,15,17,26H,3-4,11,14H2,1H3;4H,1-3H3;1H2,(H,5,6)/b23-17+;;;;/t22-;19-;17-;;/m111../s1
InChIKeyAFUOBDFRNOQKDH-PRGGXDKDSA-N
XLogP17.51
TPSA324.34 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.82
LogP ≤ 517.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine?
The IUPAC name of 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine (CID 157101408) is 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine.
What is the SMILES notation for 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine?
The canonical SMILES for 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine is CC(C)(C)C=O.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)CC#N)C4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCNC4)n4ccncc34)cc2)c1F.N#CCC(=O)O.
What is the InChIKey of 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine?
The InChIKey is AFUOBDFRNOQKDH-PRGGXDKDSA-N. The full InChI is InChI=1S/C32H32FN5O3.C27H24FN5O3.C24H23FN4O2.C5H10O.C3H3NO2/c1-32(2,3)17-23(18-34)31(39)37-15-6-7-22(20-37)30-36-29(25-19-35-14-16-38(25)30)21-10-12-24(13-11-21)41-27-9-5-8-26(40-4)28(27)33;1-35-22-5-2-6-23(25(22)28)36-20-9-7-18(8-10-20)26-21-16-30-13-15-33(21)27(31-26)19-4-3-14-32(17-19)24(34)11-12-29;1-30-20-5-2-6-21(22(20)25)31-18-9-7-16(8-10-18)23-19-15-27-12-13-29(19)24(28-23)17-4-3-11-26-14-17;1-5(2,3)4-6;4-2-1-3(5)6/h5,8-14,16-17,19,22H,6-7,15,20H2,1-4H3;2,5-10,13,15-16,19H,3-4,11,14,17H2,1H3;2,5-10,12-13,15,17,26H,3-4,11,14H2,1H3;4H,1-3H3;1H2,(H,5,6)/b23-17+;;;;/t22-;19-;17-;;/m111../s1.
What are the key properties of 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine?
2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine has a molecular weight of 1628.82 g/mol, XLogP of 17.51, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2,2-dimethylpropanal;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;3-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-3-oxopropanenitrile;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine is sourced from PubChem (CID 157101408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).