4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H24F3N7O3 — CID 76902184

IUPAC4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCOC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H24F3N7O3/c28-27(29,30)18-7-9-32-20(13-18)34-25(38)16-3-1-15(2-4-16)21-22-23(31)33-10-11-36(22)24(35-21)17-5-6-19-8-12-40-26(39)37(19)14-17/h1-4,7,9-11,13,17,19H,5-6,8,12,14H2,(H2,31,33)(H,32,34,38)/t17-,19+/m1/s1
InChIKeyBDABNPPGRGVUQZ-MJGOQNOKSA-N
MW551.53 g/mol
LogP4.73
Rot. Bonds4

About 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76902184) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76902184
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCOC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C27H24F3N7O3/c28-27(29,30)18-7-9-32-20(13-18)34-25(38)16-3-1-15(2-4-16)21-22-23(31)33-10-11-36(22)24(35-21)17-5-6-19-8-12-40-26(39)37(19)14-17/h1-4,7,9-11,13,17,19H,5-6,8,12,14H2,(H2,31,33)(H,32,34,38)/t17-,19+/m1/s1
InChIKeyBDABNPPGRGVUQZ-MJGOQNOKSA-N
XLogP4.73
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
US9718828, Example, 575
CID 71226944
US9718828, Example, 416
CID 71227158

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76902184) is 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCOC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BDABNPPGRGVUQZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c28-27(29,30)18-7-9-32-20(13-18)34-25(38)16-3-1-15(2-4-16)21-22-23(31)33-10-11-36(22)24(35-21)17-5-6-19-8-12-40-26(39)37(19)14-17/h1-4,7,9-11,13,17,19H,5-6,8,12,14H2,(H2,31,33)(H,32,34,38)/t17-,19+/m1/s1.
What are the key properties of 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 551.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76902184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).