4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide

C53H46N12O4 — CID 139474758

IUPAC4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccc(/C=C/C(=O)N5CC[C@@H](c6nc(-c7ccc(C(=O)Nc8ccccn8)cc7)c7cncc(C)n67)C5)cn4)cc3)c3cncc(C)n23)C1
InChIInChI=1S/C53H46N12O4/c1-4-7-46(66)62-24-21-40(31-62)50-60-48(42-29-54-26-33(2)64(42)50)37-13-17-39(18-14-37)53(69)59-45-19-9-35(28-57-45)10-20-47(67)63-25-22-41(32-63)51-61-49(43-30-55-27-34(3)65(43)51)36-11-15-38(16-12-36)52(68)58-44-8-5-6-23-56-44/h5-6,8-20,23,26-30,40-41H,21-22,24-25,31-32H2,1-3H3,(H,56,58,68)(H,57,59,69)/b20-10+/t40-,41-/m1/s1
InChIKeyRGFVIALKXIKSEU-LKCKSGOKSA-N
MW915.03 g/mol
LogP7.39
Rot. Bonds10

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide (PubChem CID 139474758) has the molecular formula C53H46N12O4 and a molecular weight of 915.03 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
PubChem CID139474758
Molecular FormulaC53H46N12O4
Molecular Weight915.03 g/mol
Exact Mass914.38
IUPAC Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccc(/C=C/C(=O)N5CC[C@@H](c6nc(-c7ccc(C(=O)Nc8ccccn8)cc7)c7cncc(C)n67)C5)cn4)cc3)c3cncc(C)n23)C1
InChIInChI=1S/C53H46N12O4/c1-4-7-46(66)62-24-21-40(31-62)50-60-48(42-29-54-26-33(2)64(42)50)37-13-17-39(18-14-37)53(69)59-45-19-9-35(28-57-45)10-20-47(67)63-25-22-41(32-63)51-61-49(43-30-55-27-34(3)65(43)51)36-11-15-38(16-12-36)52(68)58-44-8-5-6-23-56-44/h5-6,8-20,23,26-30,40-41H,21-22,24-25,31-32H2,1-3H3,(H,56,58,68)(H,57,59,69)/b20-10+/t40-,41-/m1/s1
InChIKeyRGFVIALKXIKSEU-LKCKSGOKSA-N
XLogP7.39
TPSA184.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide (CID 139474758) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccc(/C=C/C(=O)N5CC[C@@H](c6nc(-c7ccc(C(=O)Nc8ccccn8)cc7)c7cncc(C)n67)C5)cn4)cc3)c3cncc(C)n23)C1.
What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The InChIKey is RGFVIALKXIKSEU-LKCKSGOKSA-N. The full InChI is InChI=1S/C53H46N12O4/c1-4-7-46(66)62-24-21-40(31-62)50-60-48(42-29-54-26-33(2)64(42)50)37-13-17-39(18-14-37)53(69)59-45-19-9-35(28-57-45)10-20-47(67)63-25-22-41(32-63)51-61-49(43-30-55-27-34(3)65(43)51)36-11-15-38(16-12-36)52(68)58-44-8-5-6-23-56-44/h5-6,8-20,23,26-30,40-41H,21-22,24-25,31-32H2,1-3H3,(H,56,58,68)(H,57,59,69)/b20-10+/t40-,41-/m1/s1.
What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide has a molecular weight of 915.03 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-[5-[(E)-3-[(3R)-3-[5-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 139474758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).