N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 127023433

IUPACN-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NC[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-14(6-12-2-3-12)19-9-16-10-20(7-13(16)8-22-11-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,12-13H,2-3,6-11H2,(H,19,21);(H,6,7)/t13-,16+;/m1./s1
InChIKeyPHLYCYTWECFQBK-CACIRBSMSA-N
MW416.40 g/mol
LogP1.48
Rot. Bonds5

About N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid

N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127023433) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127023433
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC NameN-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NC[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-14(6-12-2-3-12)19-9-16-10-20(7-13(16)8-22-11-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,12-13H,2-3,6-11H2,(H,19,21);(H,6,7)/t13-,16+;/m1./s1
InChIKeyPHLYCYTWECFQBK-CACIRBSMSA-N
XLogP1.48
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 127023433) is N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is O=C(CC1CC1)NC[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHLYCYTWECFQBK-CACIRBSMSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-14(6-12-2-3-12)19-9-16-10-20(7-13(16)8-22-11-16)15-17-4-1-5-18-15;3-2(4,5)1(6)7/h1,4-5,12-13H,2-3,6-11H2,(H,19,21);(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).