5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

C28H27F3N8O3 — CID 121456389

IUPAC5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1
InChIKeyRMBJBIXROADIGU-WBVHZDCISA-N
MW580.57 g/mol
LogP4.31
Rot. Bonds6

About 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 121456389) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
PubChem CID121456389
Molecular FormulaC28H27F3N8O3
Molecular Weight580.57 g/mol
Exact Mass580.22
IUPAC Name5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1
InChIKeyRMBJBIXROADIGU-WBVHZDCISA-N
XLogP4.31
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (CID 121456389) is 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ncc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The InChIKey is RMBJBIXROADIGU-WBVHZDCISA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-2-42-20-12-19(27(41)36-21-11-16(7-8-33-21)28(29,30)31)35-13-18(20)23-24-25(32)34-9-10-38(24)26(37-23)15-3-4-17-5-6-22(40)39(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,32,34)(H,33,36,41)/t15-,17+/m1/s1.
What are the key properties of 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-4-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 121456389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).