[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C20H19F6N5O6 — CID 155829427

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H17N5O2.2C2HF3O2/c22-15(12-3-1-4-17-9-12)20-10-13-14(11-20)23-8-7-21(13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,9,13-14H,7-8,10-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyODCQAIMUYCEQMT-BQFBZIMZSA-N
MW539.39 g/mol
LogP1.87
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829427) has the molecular formula C20H19F6N5O6 and a molecular weight of 539.39 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829427
Molecular FormulaC20H19F6N5O6
Molecular Weight539.39 g/mol
Exact Mass539.12
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H17N5O2.2C2HF3O2/c22-15(12-3-1-4-17-9-12)20-10-13-14(11-20)23-8-7-21(13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,9,13-14H,7-8,10-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyODCQAIMUYCEQMT-BQFBZIMZSA-N
XLogP1.87
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

[1-(5-Carbamoyl-2-pyridinyl)piperidin-4-yl] 4-(1-methoxypropan-2-yl)piperazine-1-carboxylate
CID 89487682
(3-Imidazol-1-ylpiperidin-1-yl)-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 53612643
(3-Imidazol-1-ylpiperidin-1-yl)-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 56801172
(2-Morpholin-4-yl-3-pyridinyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72143100
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97458389
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 97458390
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone
CID 97509024
Pyridin-3-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 118743164
(3S)-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-ol
CID 56746347
N,N-dimethyl-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-amine
CID 56739501
4-{1-[(6-Pyrrolidin-1-ylpyridin-3-yl)carbonyl]piperidin-4-yl}morpholine
CID 56751831
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775341

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155829427) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ODCQAIMUYCEQMT-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H17N5O2.2C2HF3O2/c22-15(12-3-1-4-17-9-12)20-10-13-14(11-20)23-8-7-21(13)16-18-5-2-6-19-16;2*3-2(4,5)1(6)7/h1-6,9,13-14H,7-8,10-11H2;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).