2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O5 — CID 155857370

IUPAC2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC3CCN(Cc4ccncc4)C(=O)C3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.2C2HF3O2/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16;2*3-2(4,5)1(6)7/h2-6,8-9,17,19H,7,10-14H2,1H3;2*(H,6,7)
InChIKeyCXEQXUCRXSTSAH-UHFFFAOYSA-N
MW564.48 g/mol
LogP3.53
Rot. Bonds4

About 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857370) has the molecular formula C24H26F6N4O5 and a molecular weight of 564.48 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857370
Molecular FormulaC24H26F6N4O5
Molecular Weight564.48 g/mol
Exact Mass564.18
IUPAC Name2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC3CCN(Cc4ccncc4)C(=O)C3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.2C2HF3O2/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16;2*3-2(4,5)1(6)7/h2-6,8-9,17,19H,7,10-14H2,1H3;2*(H,6,7)
InChIKeyCXEQXUCRXSTSAH-UHFFFAOYSA-N
XLogP3.53
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124795494
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 155843818
(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 155837766
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155845922
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
(3aR,7aR)-5-(2-methoxyethyl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377635
(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124815355
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837478
(3aS,7aS)-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022095
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155857370) is 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC3CCN(Cc4ccncc4)C(=O)C3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CXEQXUCRXSTSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.2C2HF3O2/c1-15-3-2-4-18(22-15)13-23-12-17-7-10-24(20(25)19(17)14-23)11-16-5-8-21-9-6-16;2*3-2(4,5)1(6)7/h2-6,8-9,17,19H,7,10-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).