4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C85H73F9N18O7 — CID 157481453

IUPAC4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=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.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C30H27F3N6O3.C28H23F3N6O2.C27H23F3N6O2/c1-4-6-25(40)38-12-10-19(17-38)28-37-27(23-15-34-16-26(39(23)28)42-5-2)21-8-7-18(13-22(21)31)29(41)36-24-14-20(9-11-35-24)30(3,32)33;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/h7-9,11,13-16,19H,5,10,12,17H2,1-3H3,(H,35,36,41);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)/t19-;20-;19-/m100/s1
InChIKeyBWFASODOLRJIQO-BHIDAOOWSA-N
MW1629.62 g/mol
LogP15.47
Rot. Bonds16

About 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 157481453) has the molecular formula C85H73F9N18O7 and a molecular weight of 1629.62 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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID157481453
Molecular FormulaC85H73F9N18O7
Molecular Weight1629.62 g/mol
Exact Mass1628.58
IUPAC Name4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=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.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C30H27F3N6O3.C28H23F3N6O2.C27H23F3N6O2/c1-4-6-25(40)38-12-10-19(17-38)28-37-27(23-15-34-16-26(39(23)28)42-5-2)21-8-7-18(13-22(21)31)29(41)36-24-14-20(9-11-35-24)30(3,32)33;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/h7-9,11,13-16,19H,5,10,12,17H2,1-3H3,(H,35,36,41);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)/t19-;20-;19-/m100/s1
InChIKeyBWFASODOLRJIQO-BHIDAOOWSA-N
XLogP15.47
TPSA286.70 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.62
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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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Related Compounds

4-[8-amino-3-[(2R,5S)-4-(cyclopropanecarbonyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 121455095
4-[3-[(2R)-4-acetylmorpholin-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137633174
4-[8-amino-3-[(2R)-4-(2-methylpropanoyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137652514
4-[8-amino-3-[(6R,8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162658386
US9718828, Example, 234
CID 71222981
4-(8-amino-3-((6R,8aR)-3-oxohexa hydrooxazolo[4,3-c][1,4]oxazin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107053
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 135337751
(R)-4-(3-(1-(but-2-ynoyl)pyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 135337841
(R)-4-(3-(1-acryloylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 135338008
(S)-4-(3-(1-acryloylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 135338094
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 135338497
US10793576, Example 54
CID 146176990

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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 157481453) is 4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;4-[3-[(2S)-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is 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.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.
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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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 BWFASODOLRJIQO-BHIDAOOWSA-N. The full InChI is InChI=1S/C30H27F3N6O3.C28H23F3N6O2.C27H23F3N6O2/c1-4-6-25(40)38-12-10-19(17-38)28-37-27(23-15-34-16-26(39(23)28)42-5-2)21-8-7-18(13-22(21)31)29(41)36-24-14-20(9-11-35-24)30(3,32)33;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/h7-9,11,13-16,19H,5,10,12,17H2,1-3H3,(H,35,36,41);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)/t19-;20-;19-/m100/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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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 1629.62 g/mol, XLogP of 15.47, 16 rotatable bonds, 3 hydrogen bond donors, and 19 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;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-fluorobenzamide;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 157481453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).