(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 155840953

IUPAC(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(Cc2cnn(C)c2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13-3-4-18-16(20-13)24-12-17-10-22(8-15(17)9-23-11-17)7-14-5-19-21(2)6-14;3-2(4,5)1(6)7/h3-6,15H,7-12H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyPNTWUBUNZRRNTJ-KALLACGZSA-N
MW443.43 g/mol
LogP1.68
Rot. Bonds5

About (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155840953) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155840953
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@]23COC[C@H]2CN(Cc2cnn(C)c2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13-3-4-18-16(20-13)24-12-17-10-22(8-15(17)9-23-11-17)7-14-5-19-21(2)6-14;3-2(4,5)1(6)7/h3-6,15H,7-12H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyPNTWUBUNZRRNTJ-KALLACGZSA-N
XLogP1.68
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155840953) is (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@]23COC[C@H]2CN(Cc2cnn(C)c2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is PNTWUBUNZRRNTJ-KALLACGZSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-13-3-4-18-16(20-13)24-12-17-10-22(8-15(17)9-23-11-17)7-14-5-19-21(2)6-14;3-2(4,5)1(6)7/h3-6,15H,7-12H2,1-2H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).