1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane

C124H131F4N17O12 — CID 158711737

IUPAC1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane
SMILESC.C.C.C.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnc(C)cn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)ncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C3CC3)nccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(C)c34)cc2)c1F
InChIInChI=1S/C32H32FN5O3.C31H29FN4O3.C30H29FN4O3.C27H25FN4O3.4CH4/c1-20-29-28(21-9-11-24(12-10-21)41-26-8-6-7-25(40-5)27(26)33)36-30(38(29)16-14-35-20)22-13-15-37(19-22)31(39)23(18-34)17-32(2,3)4;1-3-7-26(37)35-18-5-4-8-23(35)31-34-29(30-28(20-11-12-20)33-17-19-36(30)31)21-13-15-22(16-14-21)39-25-10-6-9-24(38-2)27(25)32;1-5-9-26(36)34-17-7-6-10-23(34)30-33-28(29-20(3)32-18-19(2)35(29)30)21-13-15-22(16-14-21)38-25-12-8-11-24(37-4)27(25)31;1-4-24(33)31-14-6-7-20(31)27-30-26(21-15-29-17(2)16-32(21)27)18-10-12-19(13-11-18)35-23-9-5-8-22(34-3)25(23)28;;;;/h6-12,14,16-17,22H,13,15,19H2,1-5H3;6,9-10,13-17,19-20,23H,4-5,8,11-12,18H2,1-2H3;8,11-16,18,23H,6-7,10,17H2,1-4H3;4-5,8-13,15-16,20H,1,6-7,14H2,2-3H3;4*1H4/b23-17+;;;;;;;/t22-;2*23-;20-;;;;/m1000..../s1
InChIKeyIIURSFXQWOCTQU-IHYVZKQMSA-N
MW2127.51 g/mol
LogP26.82
Rot. Bonds23

About 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane

1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane (PubChem CID 158711737) has the molecular formula C124H131F4N17O12 and a molecular weight of 2127.51 g/mol. Its IUPAC name is 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane.

Molecular Properties

Compound Name1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane
PubChem CID158711737
Molecular FormulaC124H131F4N17O12
Molecular Weight2127.51 g/mol
Exact Mass2126.01
IUPAC Name1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane
SMILESC.C.C.C.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnc(C)cn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)ncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C3CC3)nccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(C)c34)cc2)c1F
InChIInChI=1S/C32H32FN5O3.C31H29FN4O3.C30H29FN4O3.C27H25FN4O3.4CH4/c1-20-29-28(21-9-11-24(12-10-21)41-26-8-6-7-25(40-5)27(26)33)36-30(38(29)16-14-35-20)22-13-15-37(19-22)31(39)23(18-34)17-32(2,3)4;1-3-7-26(37)35-18-5-4-8-23(35)31-34-29(30-28(20-11-12-20)33-17-19-36(30)31)21-13-15-22(16-14-21)39-25-10-6-9-24(38-2)27(25)32;1-5-9-26(36)34-17-7-6-10-23(34)30-33-28(29-20(3)32-18-19(2)35(29)30)21-13-15-22(16-14-21)38-25-12-8-11-24(37-4)27(25)31;1-4-24(33)31-14-6-7-20(31)27-30-26(21-15-29-17(2)16-32(21)27)18-10-12-19(13-11-18)35-23-9-5-8-22(34-3)25(23)28;;;;/h6-12,14,16-17,22H,13,15,19H2,1-5H3;6,9-10,13-17,19-20,23H,4-5,8,11-12,18H2,1-2H3;8,11-16,18,23H,6-7,10,17H2,1-4H3;4-5,8-13,15-16,20H,1,6-7,14H2,2-3H3;4*1H4/b23-17+;;;;;;;/t22-;2*23-;20-;;;;/m1000..../s1
InChIKeyIIURSFXQWOCTQU-IHYVZKQMSA-N
XLogP26.82
TPSA299.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.51
LogP ≤ 526.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane?
The IUPAC name of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane (CID 158711737) is 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane.
What is the SMILES notation for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane?
The canonical SMILES for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane is C.C.C.C.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnc(C)cn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)ncc(C)n12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C3CC3)nccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccnc(C)c34)cc2)c1F.
What is the InChIKey of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane?
The InChIKey is IIURSFXQWOCTQU-IHYVZKQMSA-N. The full InChI is InChI=1S/C32H32FN5O3.C31H29FN4O3.C30H29FN4O3.C27H25FN4O3.4CH4/c1-20-29-28(21-9-11-24(12-10-21)41-26-8-6-7-25(40-5)27(26)33)36-30(38(29)16-14-35-20)22-13-15-37(19-22)31(39)23(18-34)17-32(2,3)4;1-3-7-26(37)35-18-5-4-8-23(35)31-34-29(30-28(20-11-12-20)33-17-19-36(30)31)21-13-15-22(16-14-21)39-25-10-6-9-24(38-2)27(25)32;1-5-9-26(36)34-17-7-6-10-23(34)30-33-28(29-20(3)32-18-19(2)35(29)30)21-13-15-22(16-14-21)38-25-12-8-11-24(37-4)27(25)31;1-4-24(33)31-14-6-7-20(31)27-30-26(21-15-29-17(2)16-32(21)27)18-10-12-19(13-11-18)35-23-9-5-8-22(34-3)25(23)28;;;;/h6-12,14,16-17,22H,13,15,19H2,1-5H3;6,9-10,13-17,19-20,23H,4-5,8,11-12,18H2,1-2H3;8,11-16,18,23H,6-7,10,17H2,1-4H3;4-5,8-13,15-16,20H,1,6-7,14H2,2-3H3;4*1H4/b23-17+;;;;;;;/t22-;2*23-;20-;;;;/m1000..../s1.
What are the key properties of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane?
1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane has a molecular weight of 2127.51 g/mol, XLogP of 26.82, 23 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5,8-dimethylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one;(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;methane is sourced from PubChem (CID 158711737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).