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

C20H30F3N3O5 — CID 155833879

IUPAC(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-20-7-16(6-19-20)8-21-9-17-11-24-14-18(17,12-21)13-23-10-15-2-4-22-5-3-15;3-2(4,5)1(6)7/h6-7,15,17H,2-5,8-14H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyCTMSZNSGOOJJDE-JAXOOIEVSA-N
MW449.47 g/mol
LogP1.95
Rot. Bonds6

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

(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155833879) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155833879
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Name(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-20-7-16(6-19-20)8-21-9-17-11-24-14-18(17,12-21)13-23-10-15-2-4-22-5-3-15;3-2(4,5)1(6)7/h6-7,15,17H,2-5,8-14H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyCTMSZNSGOOJJDE-JAXOOIEVSA-N
XLogP1.95
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155833879) is (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is CTMSZNSGOOJJDE-JAXOOIEVSA-N. The full InChI is InChI=1S/C18H29N3O3.C2HF3O2/c1-20-7-16(6-19-20)8-21-9-17-11-24-14-18(17,12-21)13-23-10-15-2-4-22-5-3-15;3-2(4,5)1(6)7/h6-7,15,17H,2-5,8-14H2,1H3;(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).