4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H27F3N10O — CID 71226306

IUPAC4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2CCN[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H27F3N10O/c1-39-14-17(13-36-39)15-40-10-8-33-21(16-40)26-38-23(24-25(32)35-9-11-41(24)26)18-2-4-19(5-3-18)27(42)37-22-12-20(6-7-34-22)28(29,30)31/h2-7,9,11-14,21,33H,8,10,15-16H2,1H3,(H2,32,35)(H,34,37,42)/t21-/m1/s1
InChIKeyWLSAQYBDVIXUHM-OAQYLSRUSA-N
MW576.59 g/mol
LogP3.52
Rot. Bonds6

About 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226306) has the molecular formula C28H27F3N10O and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71226306
Molecular FormulaC28H27F3N10O
Molecular Weight576.59 g/mol
Exact Mass576.23
IUPAC Name4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1cc(CN2CCN[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1
InChIInChI=1S/C28H27F3N10O/c1-39-14-17(13-36-39)15-40-10-8-33-21(16-40)26-38-23(24-25(32)35-9-11-41(24)26)18-2-4-19(5-3-18)27(42)37-22-12-20(6-7-34-22)28(29,30)31/h2-7,9,11-14,21,33H,8,10,15-16H2,1H3,(H2,32,35)(H,34,37,42)/t21-/m1/s1
InChIKeyWLSAQYBDVIXUHM-OAQYLSRUSA-N
XLogP3.52
TPSA131.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226306) is 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1cc(CN2CCN[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1.
What is the InChIKey of 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WLSAQYBDVIXUHM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27F3N10O/c1-39-14-17(13-36-39)15-40-10-8-33-21(16-40)26-38-23(24-25(32)35-9-11-41(24)26)18-2-4-19(5-3-18)27(42)37-22-12-20(6-7-34-22)28(29,30)31/h2-7,9,11-14,21,33H,8,10,15-16H2,1H3,(H2,32,35)(H,34,37,42)/t21-/m1/s1.
What are the key properties of 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 576.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).