benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride

C86H86ClF3N12O7 — CID 160728209

IUPACbenzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride
SMILESC.C.C.C=CC(=O)Cl.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12.Fc1ccccc1OCc1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12
InChIInChI=1S/C31H27FN4O3.C26H23FN4O2.C23H21FN4O.C3H3ClO.3CH4/c32-25-9-4-5-11-28(25)38-20-23-12-14-24(15-13-23)29-27-19-33-16-18-35(27)30(34-29)26-10-6-17-36(26)31(37)39-21-22-7-2-1-3-8-22;1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27;24-18-4-1-2-6-21(18)29-15-16-7-9-17(10-8-16)22-20-14-25-12-13-28(20)23(27-22)19-5-3-11-26-19;1-2-3(4)5;;;/h1-5,7-9,11-16,18-19,26H,6,10,17,20-21H2;2-4,6,8-13,15-16,21H,1,5,7,14,17H2;1-2,4,6-10,12-14,19,26H,3,5,11,15H2;2H,1H2;3*1H4/t26-;21-;19-;;;;/m000..../s1
InChIKeyRTZIDURRYWDDPQ-WHJSVGIJSA-N
MW1492.16 g/mol
LogP18.94
Rot. Bonds19

About benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride

benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride (PubChem CID 160728209) has the molecular formula C86H86ClF3N12O7 and a molecular weight of 1492.16 g/mol. Its IUPAC name is benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride
PubChem CID160728209
Molecular FormulaC86H86ClF3N12O7
Molecular Weight1492.16 g/mol
Exact Mass1490.64
IUPAC Namebenzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride
SMILESC.C.C.C=CC(=O)Cl.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12.Fc1ccccc1OCc1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12
InChIInChI=1S/C31H27FN4O3.C26H23FN4O2.C23H21FN4O.C3H3ClO.3CH4/c32-25-9-4-5-11-28(25)38-20-23-12-14-24(15-13-23)29-27-19-33-16-18-35(27)30(34-29)26-10-6-17-36(26)31(37)39-21-22-7-2-1-3-8-22;1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27;24-18-4-1-2-6-21(18)29-15-16-7-9-17(10-8-16)22-20-14-25-12-13-28(20)23(27-22)19-5-3-11-26-19;1-2-3(4)5;;;/h1-5,7-9,11-16,18-19,26H,6,10,17,20-21H2;2-4,6,8-13,15-16,21H,1,5,7,14,17H2;1-2,4,6-10,12-14,19,26H,3,5,11,15H2;2H,1H2;3*1H4/t26-;21-;19-;;;;/m000..../s1
InChIKeyRTZIDURRYWDDPQ-WHJSVGIJSA-N
XLogP18.94
TPSA197.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.16
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?
The IUPAC name of benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride (CID 160728209) is benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride.
What is the SMILES notation for benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?
The canonical SMILES for benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride is C.C.C.C=CC(=O)Cl.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12.Fc1ccccc1OCc1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12.
What is the InChIKey of benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?
The InChIKey is RTZIDURRYWDDPQ-WHJSVGIJSA-N. The full InChI is InChI=1S/C31H27FN4O3.C26H23FN4O2.C23H21FN4O.C3H3ClO.3CH4/c32-25-9-4-5-11-28(25)38-20-23-12-14-24(15-13-23)29-27-19-33-16-18-35(27)30(34-29)26-10-6-17-36(26)31(37)39-21-22-7-2-1-3-8-22;1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27;24-18-4-1-2-6-21(18)29-15-16-7-9-17(10-8-16)22-20-14-25-12-13-28(20)23(27-22)19-5-3-11-26-19;1-2-3(4)5;;;/h1-5,7-9,11-16,18-19,26H,6,10,17,20-21H2;2-4,6,8-13,15-16,21H,1,5,7,14,17H2;1-2,4,6-10,12-14,19,26H,3,5,11,15H2;2H,1H2;3*1H4/t26-;21-;19-;;;;/m000..../s1.
What are the key properties of benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?
benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride has a molecular weight of 1492.16 g/mol, XLogP of 18.94, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[4-[(2-fluorophenoxy)methyl]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 160728209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).