2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 127021712

IUPAC2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(20-8-1-2-9-20)12-24-14-5-4-13-16(14)23-11-10-21(13)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,13-14,16H,1-2,4-5,8-12H2;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyNGPQQSKKPFPHRB-YJUBXGJFSA-N
MW446.43 g/mol
LogP1.49
Rot. Bonds4

About 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021712) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127021712
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(20-8-1-2-9-20)12-24-14-5-4-13-16(14)23-11-10-21(13)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,13-14,16H,1-2,4-5,8-12H2;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyNGPQQSKKPFPHRB-YJUBXGJFSA-N
XLogP1.49
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 127021712) is 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NGPQQSKKPFPHRB-YJUBXGJFSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-15(20-8-1-2-9-20)12-24-14-5-4-13-16(14)23-11-10-21(13)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,13-14,16H,1-2,4-5,8-12H2;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).