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

C18H22F4N4O4 — CID 127023427

IUPACN-[[(3aR,6aR)-5-(5-fluoropyrimidin-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(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-13-4-18-15(19-5-13)21-6-12-7-23-10-16(12,9-21)8-20-14(22)3-11-1-2-11;3-2(4,5)1(6)7/h4-5,11-12H,1-3,6-10H2,(H,20,22);(H,6,7)/t12-,16+;/m1./s1
InChIKeyHXAMURNLYUHLCZ-KKJWGQAZSA-N
MW434.39 g/mol
LogP1.62
Rot. Bonds5

About N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 127023427) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127023427
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC NameN-[[(3aR,6aR)-5-(5-fluoropyrimidin-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(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-13-4-18-15(19-5-13)21-6-12-7-23-10-16(12,9-21)8-20-14(22)3-11-1-2-11;3-2(4,5)1(6)7/h4-5,11-12H,1-3,6-10H2,(H,20,22);(H,6,7)/t12-,16+;/m1./s1
InChIKeyHXAMURNLYUHLCZ-KKJWGQAZSA-N
XLogP1.62
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 127023427) is N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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 HXAMURNLYUHLCZ-KKJWGQAZSA-N. The full InChI is InChI=1S/C16H21FN4O2.C2HF3O2/c17-13-4-18-15(19-5-13)21-6-12-7-23-10-16(12,9-21)8-20-14(22)3-11-1-2-11;3-2(4,5)1(6)7/h4-5,11-12H,1-3,6-10H2,(H,20,22);(H,6,7)/t12-,16+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 434.39 g/mol, XLogP of 1.62, 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-(5-fluoropyrimidin-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 127023427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).