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

C27H27F3N8O3 — CID 71227026

IUPAC4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCN[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H27F3N8O3/c1-41-13-7-21(39)37-11-9-32-19(15-37)25-36-22(23-24(31)34-10-12-38(23)25)16-2-4-17(5-3-16)26(40)35-20-14-18(6-8-33-20)27(28,29)30/h2-6,8,10,12,14,19,32H,7,9,11,13,15H2,1H3,(H2,31,34)(H,33,35,40)/t19-/m1/s1
InChIKeyZJGKSBNPQXOWJL-LJQANCHMSA-N
MW568.56 g/mol
LogP3.15
Rot. Bonds7

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

4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71227026) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)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-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71227026
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCN[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H27F3N8O3/c1-41-13-7-21(39)37-11-9-32-19(15-37)25-36-22(23-24(31)34-10-12-38(23)25)16-2-4-17(5-3-16)26(40)35-20-14-18(6-8-33-20)27(28,29)30/h2-6,8,10,12,14,19,32H,7,9,11,13,15H2,1H3,(H2,31,34)(H,33,35,40)/t19-/m1/s1
InChIKeyZJGKSBNPQXOWJL-LJQANCHMSA-N
XLogP3.15
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)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-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71227026) is 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)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-(3-methoxypropanoyl)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-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1CCN[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZJGKSBNPQXOWJL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-41-13-7-21(39)37-11-9-32-19(15-37)25-36-22(23-24(31)34-10-12-38(23)25)16-2-4-17(5-3-16)26(40)35-20-14-18(6-8-33-20)27(28,29)30/h2-6,8,10,12,14,19,32H,7,9,11,13,15H2,1H3,(H2,31,34)(H,33,35,40)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R)-4-(3-methoxypropanoyl)piperazin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71227026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).