N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

C24H25F9N4O7 — CID 155830820

IUPACN-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3[C@H](CNc4ccccn4)CO[C@@H]3C2)nc1
InChIInChI=1S/C18H22N4O.3C2HF3O2/c1-3-7-19-15(5-1)10-22-11-16-14(13-23-17(16)12-22)9-21-18-6-2-4-8-20-18;3*3-2(4,5)1(6)7/h1-8,14,16-17H,9-13H2,(H,20,21);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1
InChIKeyPBJIYQOFBYBWGD-KGOLESJMSA-N
MW652.47 g/mol
LogP3.94
Rot. Bonds5

About N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155830820) has the molecular formula C24H25F9N4O7 and a molecular weight of 652.47 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155830820
Molecular FormulaC24H25F9N4O7
Molecular Weight652.47 g/mol
Exact Mass652.16
IUPAC NameN-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3[C@H](CNc4ccccn4)CO[C@@H]3C2)nc1
InChIInChI=1S/C18H22N4O.3C2HF3O2/c1-3-7-19-15(5-1)10-22-11-16-14(13-23-17(16)12-22)9-21-18-6-2-4-8-20-18;3*3-2(4,5)1(6)7/h1-8,14,16-17H,9-13H2,(H,20,21);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1
InChIKeyPBJIYQOFBYBWGD-KGOLESJMSA-N
XLogP3.94
TPSA162.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.47
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155830820) is N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3[C@H](CNc4ccccn4)CO[C@@H]3C2)nc1.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PBJIYQOFBYBWGD-KGOLESJMSA-N. The full InChI is InChI=1S/C18H22N4O.3C2HF3O2/c1-3-7-19-15(5-1)10-22-11-16-14(13-23-17(16)12-22)9-21-18-6-2-4-8-20-18;3*3-2(4,5)1(6)7/h1-8,14,16-17H,9-13H2,(H,20,21);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 652.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).