4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C85H80F2N18O9 — CID 158926104

IUPAC4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1
InChIInChI=1S/C30H28F2N6O3.C28H26N6O3.C27H26N6O3/c1-4-6-25(39)37-14-12-21(18-37)28-36-27(23-16-33-17-26(38(23)28)41-5-2)19-7-9-20(10-8-19)29(40)35-24-15-22(11-13-34-24)30(3,31)32;1-3-7-24(35)33-15-13-21(18-33)27-32-26(22-16-29-17-25(34(22)27)37-4-2)19-9-11-20(12-10-19)28(36)31-23-8-5-6-14-30-23;1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h7-11,13,15-17,21H,5,12,14,18H2,1-3H3,(H,34,35,40);5-6,8-12,14,16-17,21H,4,13,15,18H2,1-2H3,(H,30,31,36);3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t2*21-;20-/m111/s1
InChIKeyJILOZYLHWOHABO-BFFXDWNNSA-N
MW1535.69 g/mol
LogP12.62
Rot. Bonds20

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]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]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 158926104) has the molecular formula C85H80F2N18O9 and a molecular weight of 1535.69 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID158926104
Molecular FormulaC85H80F2N18O9
Molecular Weight1535.69 g/mol
Exact Mass1534.63
IUPAC Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1
InChIInChI=1S/C30H28F2N6O3.C28H26N6O3.C27H26N6O3/c1-4-6-25(39)37-14-12-21(18-37)28-36-27(23-16-33-17-26(38(23)28)41-5-2)19-7-9-20(10-8-19)29(40)35-24-15-22(11-13-34-24)30(3,31)32;1-3-7-24(35)33-15-13-21(18-33)27-32-26(22-16-29-17-25(34(22)27)37-4-2)19-9-11-20(12-10-19)28(36)31-23-8-5-6-14-30-23;1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h7-11,13,15-17,21H,5,12,14,18H2,1-3H3,(H,34,35,40);5-6,8-12,14,16-17,21H,4,13,15,18H2,1-2H3,(H,30,31,36);3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t2*21-;20-/m111/s1
InChIKeyJILOZYLHWOHABO-BFFXDWNNSA-N
XLogP12.62
TPSA305.16 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.69
LogP ≤ 512.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

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
(R)-4-(3-(1-acryloylpyrrolidin-3-yl)-5-ethoxyimidazo [1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
CID 135337547
(R)-4-(3-(1-acryloylpyrrolidin-3-yl)-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
CID 135337594
(R)-4-(3-(1-(but-2-ynoyl) pyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a] pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
CID 135338299
(R)-4-(3-(1-(but-2-ynoyl) pyrrolidin-3-yl)-5-ethoxy-8-methylimidazo[1,5-a] pyrazin-1-yl)-N-(pyridin-2-yl)benzamide
CID 135338379
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135337754
4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135337843

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 158926104) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.
What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is JILOZYLHWOHABO-BFFXDWNNSA-N. The full InChI is InChI=1S/C30H28F2N6O3.C28H26N6O3.C27H26N6O3/c1-4-6-25(39)37-14-12-21(18-37)28-36-27(23-16-33-17-26(38(23)28)41-5-2)19-7-9-20(10-8-19)29(40)35-24-15-22(11-13-34-24)30(3,31)32;1-3-7-24(35)33-15-13-21(18-33)27-32-26(22-16-29-17-25(34(22)27)37-4-2)19-9-11-20(12-10-19)28(36)31-23-8-5-6-14-30-23;1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h7-11,13,15-17,21H,5,12,14,18H2,1-3H3,(H,34,35,40);5-6,8-12,14,16-17,21H,4,13,15,18H2,1-2H3,(H,30,31,36);3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t2*21-;20-/m111/s1.
What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]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]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1535.69 g/mol, XLogP of 12.62, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 158926104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).