4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H23F4N9O2 — CID 146311194

IUPAC4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCN4CCNC(=O)C4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C26H23F4N9O2/c27-17-11-14(23(40)35-19-12-15(3-4-32-19)26(28,29)30)1-2-16(17)20-21-22(31)33-6-8-39(21)25(36-20)38-10-9-37-7-5-34-24(41)18(37)13-38/h1-4,6,8,11-12,18H,5,7,9-10,13H2,(H2,31,33)(H,34,41)(H,32,35,40)
InChIKeyGMWCYRJZUHLUBC-UHFFFAOYSA-N
MW569.52 g/mol
LogP2.40
Rot. Bonds4

About 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146311194) has the molecular formula C26H23F4N9O2 and a molecular weight of 569.52 g/mol. Its IUPAC name is 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146311194
Molecular FormulaC26H23F4N9O2
Molecular Weight569.52 g/mol
Exact Mass569.19
IUPAC Name4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCN4CCNC(=O)C4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C26H23F4N9O2/c27-17-11-14(23(40)35-19-12-15(3-4-32-19)26(28,29)30)1-2-16(17)20-21-22(31)33-6-8-39(21)25(36-20)38-10-9-37-7-5-34-24(41)18(37)13-38/h1-4,6,8,11-12,18H,5,7,9-10,13H2,(H2,31,33)(H,34,41)(H,32,35,40)
InChIKeyGMWCYRJZUHLUBC-UHFFFAOYSA-N
XLogP2.40
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146311194) is 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c(N3CCN4CCNC(=O)C4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GMWCYRJZUHLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N9O2/c27-17-11-14(23(40)35-19-12-15(3-4-32-19)26(28,29)30)1-2-16(17)20-21-22(31)33-6-8-39(21)25(36-20)38-10-9-37-7-5-34-24(41)18(37)13-38/h1-4,6,8,11-12,18H,5,7,9-10,13H2,(H2,31,33)(H,34,41)(H,32,35,40).
What are the key properties of 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 569.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146311194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).