4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C86H83F9N18O6 — CID 160819231

IUPAC4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC.C.C.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(C(F)(F)F)nccn12.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12
InChIInChI=1S/C28H25F3N6O2.C28H23F3N6O2.C27H23F3N6O2.3CH4/c1-3-22(38)36-14-5-4-6-20(36)26-35-23(24-25(28(29,30)31)33-13-15-37(24)26)18-7-9-19(10-8-18)27(39)34-21-16-17(2)11-12-32-21;1-2-7-22(38)36-16-6-4-8-20(36)26-35-23(24-25(28(29,30)31)33-15-17-37(24)26)18-10-12-19(13-11-18)27(39)34-21-9-3-5-14-32-21;1-2-21(37)35-15-6-4-7-19(35)25-34-22(23-24(27(28,29)30)32-14-16-36(23)25)17-9-11-18(12-10-17)26(38)33-20-8-3-5-13-31-20;;;/h3,7-13,15-16,20H,1,4-6,14H2,2H3,(H,32,34,39);3,5,9-15,17,20H,4,6,8,16H2,1H3,(H,32,34,39);2-3,5,8-14,16,19H,1,4,6-7,15H2,(H,31,33,38);3*1H4/t2*20-;19-;;;/m000.../s1
InChIKeySFHUMLBSEWVMAQ-KSTITGEHSA-N
MW1635.71 g/mol
LogP17.96
Rot. Bonds14

About 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 160819231) has the molecular formula C86H83F9N18O6 and a molecular weight of 1635.71 g/mol. Its IUPAC name is 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID160819231
Molecular FormulaC86H83F9N18O6
Molecular Weight1635.71 g/mol
Exact Mass1634.66
IUPAC Name4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC.C.C.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(C(F)(F)F)nccn12.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12
InChIInChI=1S/C28H25F3N6O2.C28H23F3N6O2.C27H23F3N6O2.3CH4/c1-3-22(38)36-14-5-4-6-20(36)26-35-23(24-25(28(29,30)31)33-13-15-37(24)26)18-7-9-19(10-8-18)27(39)34-21-16-17(2)11-12-32-21;1-2-7-22(38)36-16-6-4-8-20(36)26-35-23(24-25(28(29,30)31)33-15-17-37(24)26)18-10-12-19(13-11-18)27(39)34-21-9-3-5-14-32-21;1-2-21(37)35-15-6-4-7-19(35)25-34-22(23-24(27(28,29)30)32-14-16-36(23)25)17-9-11-18(12-10-17)26(38)33-20-8-3-5-13-31-20;;;/h3,7-13,15-16,20H,1,4-6,14H2,2H3,(H,32,34,39);3,5,9-15,17,20H,4,6,8,16H2,1H3,(H,32,34,39);2-3,5,8-14,16,19H,1,4,6-7,15H2,(H,31,33,38);3*1H4/t2*20-;19-;;;/m000.../s1
InChIKeySFHUMLBSEWVMAQ-KSTITGEHSA-N
XLogP17.96
TPSA277.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.71
LogP ≤ 517.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 160819231) is 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C.C.C.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(C(F)(F)F)nccn12.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C(F)(F)F)nccn12.
What is the InChIKey of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is SFHUMLBSEWVMAQ-KSTITGEHSA-N. The full InChI is InChI=1S/C28H25F3N6O2.C28H23F3N6O2.C27H23F3N6O2.3CH4/c1-3-22(38)36-14-5-4-6-20(36)26-35-23(24-25(28(29,30)31)33-13-15-37(24)26)18-7-9-19(10-8-18)27(39)34-21-16-17(2)11-12-32-21;1-2-7-22(38)36-16-6-4-8-20(36)26-35-23(24-25(28(29,30)31)33-15-17-37(24)26)18-10-12-19(13-11-18)27(39)34-21-9-3-5-14-32-21;1-2-21(37)35-15-6-4-7-19(35)25-34-22(23-24(27(28,29)30)32-14-16-36(23)25)17-9-11-18(12-10-17)26(38)33-20-8-3-5-13-31-20;;;/h3,7-13,15-16,20H,1,4-6,14H2,2H3,(H,32,34,39);3,5,9-15,17,20H,4,6,8,16H2,1H3,(H,32,34,39);2-3,5,8-14,16,19H,1,4,6-7,15H2,(H,31,33,38);3*1H4/t2*20-;19-;;;/m000.../s1.
What are the key properties of 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1635.71 g/mol, XLogP of 17.96, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;methane;N-(4-methyl-2-pyridinyl)-4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 160819231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).