[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)

C21H21F6N5O7 — CID 118746386

IUPAC[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)
SMILESCN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.2C2HF3O2/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12;2*3-2(4,5)1(6)7/h2-4,9H,5-8,10-11H2,1H3;2*(H,6,7)
InChIKeyZWTCFJNAKDNBAO-UHFFFAOYSA-N
MW569.42 g/mol
LogP1.88
Rot. Bonds2

About [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)

[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) (PubChem CID 118746386) has the molecular formula C21H21F6N5O7 and a molecular weight of 569.42 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID118746386
Molecular FormulaC21H21F6N5O7
Molecular Weight569.42 g/mol
Exact Mass569.13
IUPAC Name[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)
SMILESCN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.2C2HF3O2/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12;2*3-2(4,5)1(6)7/h2-4,9H,5-8,10-11H2,1H3;2*(H,6,7)
InChIKeyZWTCFJNAKDNBAO-UHFFFAOYSA-N
XLogP1.88
TPSA157.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is CN1CCN(C(=O)c2nc3c(o2)CN(C(=O)c2cccnc2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [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)?
The InChIKey is ZWTCFJNAKDNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3.2C2HF3O2/c1-20-5-7-21(8-6-20)17(24)15-19-13-10-22(11-14(13)25-15)16(23)12-3-2-4-18-9-12;2*3-2(4,5)1(6)7/h2-4,9H,5-8,10-11H2,1H3;2*(H,6,7).
What are the key properties of [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)?
[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) has a molecular weight of 569.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 118746386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).