(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C19H21F4N5O4 — CID 155842697

IUPAC(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ncc(F)cn4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16;3-2(4,5)1(6)7/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3;(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyPQRZILDWKVQJBI-XJPBFQKESA-N
MW459.40 g/mol
LogP2.27
Rot. Bonds5

About (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155842697) has the molecular formula C19H21F4N5O4 and a molecular weight of 459.40 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155842697
Molecular FormulaC19H21F4N5O4
Molecular Weight459.40 g/mol
Exact Mass459.15
IUPAC Name(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ncc(F)cn4)C[C@@H]23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16;3-2(4,5)1(6)7/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3;(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyPQRZILDWKVQJBI-XJPBFQKESA-N
XLogP2.27
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155842697) is (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC[C@H]2CO[C@H]3CN(c4ncc(F)cn4)C[C@@H]23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is PQRZILDWKVQJBI-XJPBFQKESA-N. The full InChI is InChI=1S/C17H20FN5O2.C2HF3O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16;3-2(4,5)1(6)7/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3;(H,6,7)/t12-,14-,15-;/m0./s1.
What are the key properties of (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 459.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).