4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H25F3N8O2 — CID 76901229

IUPAC4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1ncc2c1CCCC2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H25F3N8O2/c1-2-39-20-4-3-10-27(41,19(20)15-35-39)26-37-22(23-24(32)34-12-13-38(23)26)16-5-7-17(8-6-16)25(40)36-21-14-18(9-11-33-21)28(29,30)31/h5-9,11-15,41H,2-4,10H2,1H3,(H2,32,34)(H,33,36,40)
InChIKeySLAGYHVTVHEHQY-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.43
Rot. Bonds5

About 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76901229) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76901229
Molecular FormulaC28H25F3N8O2
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC Name4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1ncc2c1CCCC2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H25F3N8O2/c1-2-39-20-4-3-10-27(41,19(20)15-35-39)26-37-22(23-24(32)34-12-13-38(23)26)16-5-7-17(8-6-16)25(40)36-21-14-18(9-11-33-21)28(29,30)31/h5-9,11-15,41H,2-4,10H2,1H3,(H2,32,34)(H,33,36,40)
InChIKeySLAGYHVTVHEHQY-UHFFFAOYSA-N
XLogP4.43
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.43
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-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76901229) is 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCn1ncc2c1CCCC2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SLAGYHVTVHEHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-2-39-20-4-3-10-27(41,19(20)15-35-39)26-37-22(23-24(32)34-12-13-38(23)26)16-5-7-17(8-6-16)25(40)36-21-14-18(9-11-33-21)28(29,30)31/h5-9,11-15,41H,2-4,10H2,1H3,(H2,32,34)(H,33,36,40).
What are the key properties of 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 562.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76901229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).