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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C27H28FN7O3S — CID 76902760

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12
InChIInChI=1S/C27H28FN7O3S/c1-3-38-19-10-15(26(37)33-27-31-11-14(2)39-27)5-8-18(19)22-23-24(29)30-12-20(28)35(23)25(32-22)16-4-6-17-7-9-21(36)34(17)13-16/h5,8,10-12,16-17H,3-4,6-7,9,13H2,1-2H3,(H2,29,30)(H,31,33,37)/t16-,17+/m1/s1
InChIKeyDREQJRUWILSYFF-SJORKVTESA-N
MW549.63 g/mol
LogP4.40
Rot. Bonds6

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 76902760) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID76902760
Molecular FormulaC27H28FN7O3S
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12
InChIInChI=1S/C27H28FN7O3S/c1-3-38-19-10-15(26(37)33-27-31-11-14(2)39-27)5-8-18(19)22-23-24(29)30-12-20(28)35(23)25(32-22)16-4-6-17-7-9-21(36)34(17)13-16/h5,8,10-12,16-17H,3-4,6-7,9,13H2,1-2H3,(H2,29,30)(H,31,33,37)/t16-,17+/m1/s1
InChIKeyDREQJRUWILSYFF-SJORKVTESA-N
XLogP4.40
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 76902760) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is DREQJRUWILSYFF-SJORKVTESA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-3-38-19-10-15(26(37)33-27-31-11-14(2)39-27)5-8-18(19)22-23-24(29)30-12-20(28)35(23)25(32-22)16-4-6-17-7-9-21(36)34(17)13-16/h5,8,10-12,16-17H,3-4,6-7,9,13H2,1-2H3,(H2,29,30)(H,31,33,37)/t16-,17+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 549.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 76902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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