2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155853156

IUPAC2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(21-8-1-2-9-21)12-24-14-18-5-11-25-15(18)4-10-22(13-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7)/t15-,18+;/m1./s1
InChIKeyJKBGVCBFCCIYQU-CFILVAQYSA-N
MW460.45 g/mol
LogP1.73
Rot. Bonds5

About 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853156) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155853156
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c23-16(21-8-1-2-9-21)12-24-14-18-5-11-25-15(18)4-10-22(13-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7)/t15-,18+;/m1./s1
InChIKeyJKBGVCBFCCIYQU-CFILVAQYSA-N
XLogP1.73
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155853156) is 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COC[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JKBGVCBFCCIYQU-CFILVAQYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c23-16(21-8-1-2-9-21)12-24-14-18-5-11-25-15(18)4-10-22(13-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7,15H,1-2,4-5,8-14H2;(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).