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

C34H30F3N9O4 — CID 123587809

IUPAC4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C34H30F3N9O4/c1-50-25-14-20(32(48)42-26-15-22(8-11-40-26)34(35,36)37)3-5-24(25)28-29-30(38)41-12-13-45(29)31(43-28)21-2-4-23-17-44(18-27(47)46(23)16-21)33(49)19-6-9-39-10-7-19/h3,5-15,21,23H,2,4,16-18H2,1H3,(H2,38,41)(H,40,42,48)
InChIKeyRHDVHOMWUQVWPQ-UHFFFAOYSA-N
MW685.67 g/mol
LogP4.28
Rot. Bonds6

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

4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123587809) has the molecular formula C34H30F3N9O4 and a molecular weight of 685.67 g/mol. Its IUPAC name is 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID123587809
Molecular FormulaC34H30F3N9O4
Molecular Weight685.67 g/mol
Exact Mass685.24
IUPAC Name4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C34H30F3N9O4/c1-50-25-14-20(32(48)42-26-15-22(8-11-40-26)34(35,36)37)3-5-24(25)28-29-30(38)41-12-13-45(29)31(43-28)21-2-4-23-17-44(18-27(47)46(23)16-21)33(49)19-6-9-39-10-7-19/h3,5-15,21,23H,2,4,16-18H2,1H3,(H2,38,41)(H,40,42,48)
InChIKeyRHDVHOMWUQVWPQ-UHFFFAOYSA-N
XLogP4.28
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-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-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123587809) is 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RHDVHOMWUQVWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N9O4/c1-50-25-14-20(32(48)42-26-15-22(8-11-40-26)34(35,36)37)3-5-24(25)28-29-30(38)41-12-13-45(29)31(43-28)21-2-4-23-17-44(18-27(47)46(23)16-21)33(49)19-6-9-39-10-7-19/h3,5-15,21,23H,2,4,16-18H2,1H3,(H2,38,41)(H,40,42,48).
What are the key properties of 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 685.67 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123587809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).