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

C18H17F4N3O5 — CID 118744721

IUPAC[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1
InChIInChI=1S/C16H16FN3O3.C2HF3O2/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10;3-2(4,5)1(6)7/h3-5,10H,1-2,6-9H2;(H,6,7)
InChIKeyVKBCXUGONLXWSI-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.92
Rot. Bonds5

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

[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744721) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744721
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1
InChIInChI=1S/C16H16FN3O3.C2HF3O2/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10;3-2(4,5)1(6)7/h3-5,10H,1-2,6-9H2;(H,6,7)
InChIKeyVKBCXUGONLXWSI-UHFFFAOYSA-N
XLogP2.92
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97406050
(3-Fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone
CID 97406077
[2-[(Dimethylamino)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97520331
[2-(Diethylaminomethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97520338
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744914
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746076
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746085
5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746086
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746087
[2-(4-Methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746386
(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
N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155835708

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 118744721) is [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1.
What is the InChIKey of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VKBCXUGONLXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3.C2HF3O2/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10;3-2(4,5)1(6)7/h3-5,10H,1-2,6-9H2;(H,6,7).
What are the key properties of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).