4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H24F3N7O3 — CID 76900489

IUPAC4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H24F3N7O3/c28-27(29,30)17-7-8-32-20(11-17)34-25(39)15-3-1-14(2-4-15)21-22-23(31)33-9-10-36(22)24(35-21)16-5-6-18-12-19(38)26(40)37(18)13-16/h1-4,7-11,16,18-19,38H,5-6,12-13H2,(H2,31,33)(H,32,34,39)/t16-,18-,19+/m1/s1
InChIKeyOJEKVHYUYBLOHH-QRQLOZEOSA-N
MW551.53 g/mol
LogP3.48
Rot. Bonds4

About 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76900489) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76900489
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H24F3N7O3/c28-27(29,30)17-7-8-32-20(11-17)34-25(39)15-3-1-14(2-4-15)21-22-23(31)33-9-10-36(22)24(35-21)16-5-6-18-12-19(38)26(40)37(18)13-16/h1-4,7-11,16,18-19,38H,5-6,12-13H2,(H2,31,33)(H,32,34,39)/t16-,18-,19+/m1/s1
InChIKeyOJEKVHYUYBLOHH-QRQLOZEOSA-N
XLogP3.48
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76900489) is 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@@H]4C[C@H](O)C(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OJEKVHYUYBLOHH-QRQLOZEOSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c28-27(29,30)17-7-8-32-20(11-17)34-25(39)15-3-1-14(2-4-15)21-22-23(31)33-9-10-36(22)24(35-21)16-5-6-18-12-19(38)26(40)37(18)13-16/h1-4,7-11,16,18-19,38H,5-6,12-13H2,(H2,31,33)(H,32,34,39)/t16-,18-,19+/m1/s1.
What are the key properties of 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 551.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,6R,8aR)-2-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76900489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).