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

C27H26F3N7O4S — CID 90311377

IUPAC4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCS(=O)(=O)CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H26F3N7O4S/c1-42(40,41)15-21(38)36-11-2-3-18(14-36)25-35-22(23-24(31)33-10-12-37(23)25)16-4-6-17(7-5-16)26(39)34-20-13-19(8-9-32-20)27(28,29)30/h4-10,12-13,18H,2-3,11,14-15H2,1H3,(H2,31,33)(H,32,34,39)/t18-/m1/s1
InChIKeyHSQJFEIZBPINIK-GOSISDBHSA-N
MW601.61 g/mol
LogP3.40
Rot. Bonds6

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

4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311377) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90311377
Molecular FormulaC27H26F3N7O4S
Molecular Weight601.61 g/mol
Exact Mass601.17
IUPAC Name4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCS(=O)(=O)CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C27H26F3N7O4S/c1-42(40,41)15-21(38)36-11-2-3-18(14-36)25-35-22(23-24(31)33-10-12-37(23)25)16-4-6-17(7-5-16)26(39)34-20-13-19(8-9-32-20)27(28,29)30/h4-10,12-13,18H,2-3,11,14-15H2,1H3,(H2,31,33)(H,32,34,39)/t18-/m1/s1
InChIKeyHSQJFEIZBPINIK-GOSISDBHSA-N
XLogP3.40
TPSA152.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311377) is 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CS(=O)(=O)CC(=O)N1CCC[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-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HSQJFEIZBPINIK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-42(40,41)15-21(38)36-11-2-3-18(14-36)25-35-22(23-24(31)33-10-12-37(23)25)16-4-6-17(7-5-16)26(39)34-20-13-19(8-9-32-20)27(28,29)30/h4-10,12-13,18H,2-3,11,14-15H2,1H3,(H2,31,33)(H,32,34,39)/t18-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 601.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(2-methylsulfonylacetyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).