(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C21H21F7N4O6 — CID 118746585

IUPAC(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(CN3CCCCC3)oc2C1
InChIInChI=1S/C17H19FN4O2.2C2HF3O2/c18-13-8-19-5-4-12(13)17(23)22-9-14-15(10-22)24-16(20-14)11-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,9-11H2;2*(H,6,7)
InChIKeyDXUUZNFQKKBCCN-UHFFFAOYSA-N
MW558.41 g/mol
LogP3.62
Rot. Bonds3

About (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746585) has the molecular formula C21H21F7N4O6 and a molecular weight of 558.41 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746585
Molecular FormulaC21H21F7N4O6
Molecular Weight558.41 g/mol
Exact Mass558.13
IUPAC Name(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(CN3CCCCC3)oc2C1
InChIInChI=1S/C17H19FN4O2.2C2HF3O2/c18-13-8-19-5-4-12(13)17(23)22-9-14-15(10-22)24-16(20-14)11-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,9-11H2;2*(H,6,7)
InChIKeyDXUUZNFQKKBCCN-UHFFFAOYSA-N
XLogP3.62
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746585) is (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(CN3CCCCC3)oc2C1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXUUZNFQKKBCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2.2C2HF3O2/c18-13-8-19-5-4-12(13)17(23)22-9-14-15(10-22)24-16(20-14)11-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,9-11H2;2*(H,6,7).
What are the key properties of (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
(3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).