N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H23F3N4O5 — CID 155827567

IUPACN-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(C2CCOC2)[C@@H]2CCCO[C@H]12)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-16(12-8-17-4-5-18-12)19-13-9-20(11-3-7-22-10-11)14-2-1-6-23-15(13)14;3-2(4,5)1(6)7/h4-5,8,11,13-15H,1-3,6-7,9-10H2,(H,19,21);(H,6,7)/t11?,13-,14+,15+;/m0./s1
InChIKeyXWHUHFJANAZSTM-LCIDWJDGSA-N
MW432.40 g/mol
LogP0.86
Rot. Bonds3

About N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827567) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827567
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC NameN-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(C2CCOC2)[C@@H]2CCCO[C@H]12)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-16(12-8-17-4-5-18-12)19-13-9-20(11-3-7-22-10-11)14-2-1-6-23-15(13)14;3-2(4,5)1(6)7/h4-5,8,11,13-15H,1-3,6-7,9-10H2,(H,19,21);(H,6,7)/t11?,13-,14+,15+;/m0./s1
InChIKeyXWHUHFJANAZSTM-LCIDWJDGSA-N
XLogP0.86
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827567) is N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN(C2CCOC2)[C@@H]2CCCO[C@H]12)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWHUHFJANAZSTM-LCIDWJDGSA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c21-16(12-8-17-4-5-18-12)19-13-9-20(11-3-7-22-10-11)14-2-1-6-23-15(13)14;3-2(4,5)1(6)7/h4-5,8,11,13-15H,1-3,6-7,9-10H2,(H,19,21);(H,6,7)/t11?,13-,14+,15+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).