4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H35F3N8O4 — CID 121456432

IUPAC4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[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(C2CCC3CN(CCOC)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H35F3N8O4/c1-3-47-24-14-19(31(45)39-25-15-21(8-9-37-25)32(33,34)35)5-7-23(24)27-28-29(36)38-10-11-42(28)30(40-27)20-4-6-22-17-41(12-13-46-2)18-26(44)43(22)16-20/h5,7-11,14-15,20,22H,3-4,6,12-13,16-18H2,1-2H3,(H2,36,38)(H,37,39,45)
InChIKeyKTCZBELTNXQHKJ-UHFFFAOYSA-N
MW652.68 g/mol
LogP4.08
Rot. Bonds9

About 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121456432) has the molecular formula C32H35F3N8O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121456432
Molecular FormulaC32H35F3N8O4
Molecular Weight652.68 g/mol
Exact Mass652.27
IUPAC Name4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[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(C2CCC3CN(CCOC)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H35F3N8O4/c1-3-47-24-14-19(31(45)39-25-15-21(8-9-37-25)32(33,34)35)5-7-23(24)27-28-29(36)38-10-11-42(28)30(40-27)20-4-6-22-17-41(12-13-46-2)18-26(44)43(22)16-20/h5,7-11,14-15,20,22H,3-4,6,12-13,16-18H2,1-2H3,(H2,36,38)(H,37,39,45)
InChIKeyKTCZBELTNXQHKJ-UHFFFAOYSA-N
XLogP4.08
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.68
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[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-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121456432) is 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[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(C2CCC3CN(CCOC)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KTCZBELTNXQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O4/c1-3-47-24-14-19(31(45)39-25-15-21(8-9-37-25)32(33,34)35)5-7-23(24)27-28-29(36)38-10-11-42(28)30(40-27)20-4-6-22-17-41(12-13-46-2)18-26(44)43(22)16-20/h5,7-11,14-15,20,22H,3-4,6,12-13,16-18H2,1-2H3,(H2,36,38)(H,37,39,45).
What are the key properties of 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 652.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-(2-methoxyethyl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121456432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).