1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C28H24F6N4O6 — CID 155847039

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(C4CCCN4Cc4ccc5c(c4)OCO5)ncn3c2)c1
InChIInChI=1S/C24H22N4O2.2C2HF3O2/c1-3-18(12-25-9-1)19-6-7-21-24(26-15-28(21)14-19)20-4-2-10-27(20)13-17-5-8-22-23(11-17)30-16-29-22;2*3-2(4,5)1(6)7/h1,3,5-9,11-12,14-15,20H,2,4,10,13,16H2;2*(H,6,7)
InChIKeyOKAHBXUQJCRMLA-UHFFFAOYSA-N
MW626.51 g/mol
LogP5.73
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847039) has the molecular formula C28H24F6N4O6 and a molecular weight of 626.51 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847039
Molecular FormulaC28H24F6N4O6
Molecular Weight626.51 g/mol
Exact Mass626.16
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(C4CCCN4Cc4ccc5c(c4)OCO5)ncn3c2)c1
InChIInChI=1S/C24H22N4O2.2C2HF3O2/c1-3-18(12-25-9-1)19-6-7-21-24(26-15-28(21)14-19)20-4-2-10-27(20)13-17-5-8-22-23(11-17)30-16-29-22;2*3-2(4,5)1(6)7/h1,3,5-9,11-12,14-15,20H,2,4,10,13,16H2;2*(H,6,7)
InChIKeyOKAHBXUQJCRMLA-UHFFFAOYSA-N
XLogP5.73
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155830800
1-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-thiophen-2-ylimidazo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 155851311
6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851702
furan-2-yl-[2-(6-pyridin-3-ylimidazo[1,5-a]pyridin-1-yl)pyrrolidin-1-yl]methanone
CID 131668798
3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
CID 838789
2-(4-methylphenyl)-1-[4-methyl-3-(6-pyridin-3-ylimidazo[1,5-a]pyridin-1-yl)piperazin-1-yl]ethanone
CID 131673414
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155839179
4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
CID 155825843
5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 51136911
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid
CID 155866848

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155847039) is 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(C4CCCN4Cc4ccc5c(c4)OCO5)ncn3c2)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKAHBXUQJCRMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.2C2HF3O2/c1-3-18(12-25-9-1)19-6-7-21-24(26-15-28(21)14-19)20-4-2-10-27(20)13-17-5-8-22-23(11-17)30-16-29-22;2*3-2(4,5)1(6)7/h1,3,5-9,11-12,14-15,20H,2,4,10,13,16H2;2*(H,6,7).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 626.51 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).