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

C26H24F3N7O5S — CID 90311648

IUPAC4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCS(=O)(=O)CC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H24F3N7O5S/c1-42(39,40)14-20(37)35-10-11-41-18(13-35)24-34-21(22-23(30)32-8-9-36(22)24)15-2-4-16(5-3-15)25(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,18H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-/m1/s1
InChIKeyUYXYHDMJBYUYET-GOSISDBHSA-N
MW603.58 g/mol
LogP2.59
Rot. Bonds6

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

4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311648) has the molecular formula C26H24F3N7O5S and a molecular weight of 603.58 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311648
Molecular FormulaC26H24F3N7O5S
Molecular Weight603.58 g/mol
Exact Mass603.15
IUPAC Name4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCS(=O)(=O)CC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H24F3N7O5S/c1-42(39,40)14-20(37)35-10-11-41-18(13-35)24-34-21(22-23(30)32-8-9-36(22)24)15-2-4-16(5-3-15)25(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,18H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-/m1/s1
InChIKeyUYXYHDMJBYUYET-GOSISDBHSA-N
XLogP2.59
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-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-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311648) is 4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-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-(2-methylsulfonylacetyl)morpholin-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-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CS(=O)(=O)CC(=O)N1CCO[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-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is UYXYHDMJBYUYET-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24F3N7O5S/c1-42(39,40)14-20(37)35-10-11-41-18(13-35)24-34-21(22-23(30)32-8-9-36(22)24)15-2-4-16(5-3-15)25(38)33-19-12-17(6-7-31-19)26(27,28)29/h2-9,12,18H,10-11,13-14H2,1H3,(H2,30,32)(H,31,33,38)/t18-/m1/s1.
What are the key properties of 4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 603.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2R)-4-(2-methylsulfonylacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).