4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H33F3N8O4 — CID 121455409

IUPAC4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN3C(=O)C4(CCCC4)NC[C@@H]3CO2)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N8O4/c1-2-46-22-13-18(29(44)40-24-14-19(7-10-37-24)32(33,34)35)5-6-21(22)25-26-27(36)38-11-12-42(26)28(41-25)23-16-43-20(17-47-23)15-39-31(30(43)45)8-3-4-9-31/h5-7,10-14,20,23,39H,2-4,8-9,15-17H2,1H3,(H2,36,38)(H,37,40,44)/t20-,23-/m1/s1
InChIKeyNCUFWYCSYOTFRS-NFBKMPQASA-N
MW650.66 g/mol
LogP4.23
Rot. Bonds6

About 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455409) has the molecular formula C32H33F3N8O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455409
Molecular FormulaC32H33F3N8O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Name4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN3C(=O)C4(CCCC4)NC[C@@H]3CO2)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N8O4/c1-2-46-22-13-18(29(44)40-24-14-19(7-10-37-24)32(33,34)35)5-6-21(22)25-26-27(36)38-11-12-42(26)28(41-25)23-16-43-20(17-47-23)15-39-31(30(43)45)8-3-4-9-31/h5-7,10-14,20,23,39H,2-4,8-9,15-17H2,1H3,(H2,36,38)(H,37,40,44)/t20-,23-/m1/s1
InChIKeyNCUFWYCSYOTFRS-NFBKMPQASA-N
XLogP4.23
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-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-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455409) is 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN3C(=O)C4(CCCC4)NC[C@@H]3CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NCUFWYCSYOTFRS-NFBKMPQASA-N. The full InChI is InChI=1S/C32H33F3N8O4/c1-2-46-22-13-18(29(44)40-24-14-19(7-10-37-24)32(33,34)35)5-6-21(22)25-26-27(36)38-11-12-42(26)28(41-25)23-16-43-20(17-47-23)15-39-31(30(43)45)8-3-4-9-31/h5-7,10-14,20,23,39H,2-4,8-9,15-17H2,1H3,(H2,36,38)(H,37,40,44)/t20-,23-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 650.66 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,9aR)-6-oxospiro[1,3,4,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-7,1'-cyclopentane]-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).