4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H24F3N7O3 — CID 129126091

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C28H24F3N7O3/c1-3-5-22(39)37-12-4-6-19(37)26-36-23(24-25(32)34-11-13-38(24)26)16-7-8-18(20(14-16)41-2)27(40)35-21-15-17(9-10-33-21)28(29,30)31/h7-11,13-15,19H,4,6,12H2,1-2H3,(H2,32,34)(H,33,35,40)/t19-/m0/s1
InChIKeySBRIQINKAOKMMM-IBGZPJMESA-N
MW563.54 g/mol
LogP4.34
Rot. Bonds5

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 129126091) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID129126091
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C28H24F3N7O3/c1-3-5-22(39)37-12-4-6-19(37)26-36-23(24-25(32)34-11-13-38(24)26)16-7-8-18(20(14-16)41-2)27(40)35-21-15-17(9-10-33-21)28(29,30)31/h7-11,13-15,19H,4,6,12H2,1-2H3,(H2,32,34)(H,33,35,40)/t19-/m0/s1
InChIKeySBRIQINKAOKMMM-IBGZPJMESA-N
XLogP4.34
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 129126091) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SBRIQINKAOKMMM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-3-5-22(39)37-12-4-6-19(37)26-36-23(24-25(32)34-11-13-38(24)26)16-7-8-18(20(14-16)41-2)27(40)35-21-15-17(9-10-33-21)28(29,30)31/h7-11,13-15,19H,4,6,12H2,1-2H3,(H2,32,34)(H,33,35,40)/t19-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 563.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 129126091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).