4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H32F3N7O4 — CID 121463370

IUPAC4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[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]2CC[C@H]3C(OC)C4(CC4)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H32F3N7O4/c1-3-46-22-14-17(29(43)39-23-15-19(8-11-37-23)32(33,34)35)4-6-20(22)24-25-27(36)38-12-13-41(25)28(40-24)18-5-7-21-26(45-2)31(9-10-31)30(44)42(21)16-18/h4,6,8,11-15,18,21,26H,3,5,7,9-10,16H2,1-2H3,(H2,36,38)(H,37,39,43)/t18-,21+,26?/m1/s1
InChIKeyNHKMYLLUTSCKLE-YIRICJMVSA-N
MW635.65 g/mol
LogP4.93
Rot. Bonds7

About 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121463370) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121463370
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Name4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[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]2CC[C@H]3C(OC)C4(CC4)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H32F3N7O4/c1-3-46-22-14-17(29(43)39-23-15-19(8-11-37-23)32(33,34)35)4-6-20(22)24-25-27(36)38-12-13-41(25)28(40-24)18-5-7-21-26(45-2)31(9-10-31)30(44)42(21)16-18/h4,6,8,11-15,18,21,26H,3,5,7,9-10,16H2,1-2H3,(H2,36,38)(H,37,39,43)/t18-,21+,26?/m1/s1
InChIKeyNHKMYLLUTSCKLE-YIRICJMVSA-N
XLogP4.93
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[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-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121463370) is 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[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]2CC[C@H]3C(OC)C4(CC4)C(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NHKMYLLUTSCKLE-YIRICJMVSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-3-46-22-14-17(29(43)39-23-15-19(8-11-37-23)32(33,34)35)4-6-20(22)24-25-27(36)38-12-13-41(25)28(40-24)18-5-7-21-26(45-2)31(9-10-31)30(44)42(21)16-18/h4,6,8,11-15,18,21,26H,3,5,7,9-10,16H2,1-2H3,(H2,36,38)(H,37,39,43)/t18-,21+,26?/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 635.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-1-methoxy-3-oxospiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopropane]-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121463370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).