4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H26F3N7O3 — CID 90186173

IUPAC4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOC/C=C/C(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H26F3N7O3/c1-16(36(2)21(38)5-4-14-40-3)25-35-22(23-24(31)33-12-13-37(23)25)17-6-8-18(9-7-17)26(39)34-20-15-19(10-11-32-20)27(28,29)30/h4-13,15-16H,14H2,1-3H3,(H2,31,33)(H,32,34,39)/b5-4+/t16-/m0/s1
InChIKeyXKMVKAQEPVRILU-APHBUQMISA-N
MW553.55 g/mol
LogP4.37
Rot. Bonds8

About 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90186173) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90186173
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOC/C=C/C(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H26F3N7O3/c1-16(36(2)21(38)5-4-14-40-3)25-35-22(23-24(31)33-12-13-37(23)25)17-6-8-18(9-7-17)26(39)34-20-15-19(10-11-32-20)27(28,29)30/h4-13,15-16H,14H2,1-3H3,(H2,31,33)(H,32,34,39)/b5-4+/t16-/m0/s1
InChIKeyXKMVKAQEPVRILU-APHBUQMISA-N
XLogP4.37
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90186173) is 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COC/C=C/C(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XKMVKAQEPVRILU-APHBUQMISA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-16(36(2)21(38)5-4-14-40-3)25-35-22(23-24(31)33-12-13-37(23)25)17-6-8-18(9-7-17)26(39)34-20-15-19(10-11-32-20)27(28,29)30/h4-13,15-16H,14H2,1-3H3,(H2,31,33)(H,32,34,39)/b5-4+/t16-/m0/s1.
What are the key properties of 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 553.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(1S)-1-[[(E)-4-methoxybut-2-enoyl]-methylamino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90186173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).