4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H30F3N7O3 — CID 121455017

IUPAC4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C30H30F3N7O3/c1-3-43-21-14-17(27(42)37-22-15-18(9-11-35-22)30(31,32)33)4-6-20(21)24-25-26(34)36-12-13-39(25)28(38-24)29(2)10-8-19-5-7-23(41)40(19)16-29/h4,6,9,11-15,19H,3,5,7-8,10,16H2,1-2H3,(H2,34,36)(H,35,37,42)/t19-,29-/m1/s1
InChIKeyPDDJDSQGIRUXQC-SONOPUAISA-N
MW593.61 g/mol
LogP5.09
Rot. Bonds6

About 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455017) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455017
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C30H30F3N7O3/c1-3-43-21-14-17(27(42)37-22-15-18(9-11-35-22)30(31,32)33)4-6-20(21)24-25-26(34)36-12-13-39(25)28(38-24)29(2)10-8-19-5-7-23(41)40(19)16-29/h4,6,9,11-15,19H,3,5,7-8,10,16H2,1-2H3,(H2,34,36)(H,35,37,42)/t19-,29-/m1/s1
InChIKeyPDDJDSQGIRUXQC-SONOPUAISA-N
XLogP5.09
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455017) is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-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@]2(C)CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PDDJDSQGIRUXQC-SONOPUAISA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-3-43-21-14-17(27(42)37-22-15-18(9-11-35-22)30(31,32)33)4-6-20(21)24-25-26(34)36-12-13-39(25)28(38-24)29(2)10-8-19-5-7-23(41)40(19)16-29/h4,6,9,11-15,19H,3,5,7-8,10,16H2,1-2H3,(H2,34,36)(H,35,37,42)/t19-,29-/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).