(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O5 — CID 155836453

IUPAC(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13;2*3-2(4,5)1(6)7/h10-15H,2-9H2,1H3;2*(H,6,7)/t12-,13?,14+,15+;;/m1../s1
InChIKeyUNVQNIIJLYBBCV-OQFMUGKZSA-N
MW519.44 g/mol
LogP1.73
Rot. Bonds3

About (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836453) has the molecular formula C19H27F6N5O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836453
Molecular FormulaC19H27F6N5O5
Molecular Weight519.44 g/mol
Exact Mass519.19
IUPAC Name(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13;2*3-2(4,5)1(6)7/h10-15H,2-9H2,1H3;2*(H,6,7)/t12-,13?,14+,15+;;/m1../s1
InChIKeyUNVQNIIJLYBBCV-OQFMUGKZSA-N
XLogP1.73
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155836453) is (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UNVQNIIJLYBBCV-OQFMUGKZSA-N. The full InChI is InChI=1S/C15H25N5O.2C2HF3O2/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13;2*3-2(4,5)1(6)7/h10-15H,2-9H2,1H3;2*(H,6,7)/t12-,13?,14+,15+;;/m1../s1.
What are the key properties of (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).