(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 127021875

IUPAC(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C2CCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-13-5-8-18-16(19-13)22-12-17-7-10-21-15(17)6-9-20(11-17)14-3-2-4-14;3-2(4,5)1(6)7/h5,8,14-15H,2-4,6-7,9-12H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyIJZRUWIEHFCSKK-KALLACGZSA-N
MW417.43 g/mol
LogP2.83
Rot. Bonds4

About (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127021875) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127021875
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C2CCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-13-5-8-18-16(19-13)22-12-17-7-10-21-15(17)6-9-20(11-17)14-3-2-4-14;3-2(4,5)1(6)7/h5,8,14-15H,2-4,6-7,9-12H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyIJZRUWIEHFCSKK-KALLACGZSA-N
XLogP2.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127021875) is (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(C2CCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is IJZRUWIEHFCSKK-KALLACGZSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-13-5-8-18-16(19-13)22-12-17-7-10-21-15(17)6-9-20(11-17)14-3-2-4-14;3-2(4,5)1(6)7/h5,8,14-15H,2-4,6-7,9-12H2,1H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).