[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C20H28F5N5O4 — CID 171693272

IUPAC[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c(C(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27F2N5O2.C2HF3O2/c1-22-10-13(16(21-22)17(19)20)18(26)25-11-14-15(12-25)27-9-8-24(14)7-6-23-4-2-3-5-23;3-2(4,5)1(6)7/h10,14-15,17H,2-9,11-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyYITYEZLPNLILEK-LIOBNPLQSA-N
MW497.47 g/mol
LogP1.61
Rot. Bonds5

About [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid

[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171693272) has the molecular formula C20H28F5N5O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID171693272
Molecular FormulaC20H28F5N5O4
Molecular Weight497.47 g/mol
Exact Mass497.21
IUPAC Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c(C(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27F2N5O2.C2HF3O2/c1-22-10-13(16(21-22)17(19)20)18(26)25-11-14-15(12-25)27-9-8-24(14)7-6-23-4-2-3-5-23;3-2(4,5)1(6)7/h10,14-15,17H,2-9,11-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyYITYEZLPNLILEK-LIOBNPLQSA-N
XLogP1.61
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865270
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696715
(4aR,7aS)-6-(pyridin-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tetrakis(2,2,2-trifluoroacetic acid)
CID 127023960
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-2-yl)methanone
CID 97377474
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
CID 97377475
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839951
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865861
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155853781
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155835582

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 171693272) is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c(C(F)F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YITYEZLPNLILEK-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H27F2N5O2.C2HF3O2/c1-22-10-13(16(21-22)17(19)20)18(26)25-11-14-15(12-25)27-9-8-24(14)7-6-23-4-2-3-5-23;3-2(4,5)1(6)7/h10,14-15,17H,2-9,11-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).