4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H37F3N8O3 — CID 121455013

IUPAC4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-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]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C33H37F3N8O3/c1-5-47-24-14-20(30(46)40-25-15-21(9-11-38-25)33(34,35)36)6-7-23(24)27-28-29(37)39-12-13-43(28)31(41-27)32(4)10-8-22-16-42(19(2)3)17-26(45)44(22)18-32/h6-7,9,11-15,19,22H,5,8,10,16-18H2,1-4H3,(H2,37,39)(H,38,40,46)/t22-,32+/m1/s1
InChIKeyZQCGFWNNBINRPC-KCEHZKJRSA-N
MW650.71 g/mol
LogP5.02
Rot. Bonds7

About 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455013) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455013
Molecular FormulaC33H37F3N8O3
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Name4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-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]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C33H37F3N8O3/c1-5-47-24-14-20(30(46)40-25-15-21(9-11-38-25)33(34,35)36)6-7-23(24)27-28-29(37)39-12-13-43(28)31(41-27)32(4)10-8-22-16-42(19(2)3)17-26(45)44(22)18-32/h6-7,9,11-15,19,22H,5,8,10,16-18H2,1-4H3,(H2,37,39)(H,38,40,46)/t22-,32+/m1/s1
InChIKeyZQCGFWNNBINRPC-KCEHZKJRSA-N
XLogP5.02
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-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-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455013) is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-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-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-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]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZQCGFWNNBINRPC-KCEHZKJRSA-N. The full InChI is InChI=1S/C33H37F3N8O3/c1-5-47-24-14-20(30(46)40-25-15-21(9-11-38-25)33(34,35)36)6-7-23(24)27-28-29(37)39-12-13-43(28)31(41-27)32(4)10-8-22-16-42(19(2)3)17-26(45)44(22)18-32/h6-7,9,11-15,19,22H,5,8,10,16-18H2,1-4H3,(H2,37,39)(H,38,40,46)/t22-,32+/m1/s1.
What are the key properties of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 650.71 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).