N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 155833035

IUPACN-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-18-9-11(8-16-18)15(20)17-12-10-19(5-7-21-2)13-4-3-6-22-14(12)13;3-2(4,5)1(6)7/h8-9,12-14H,3-7,10H2,1-2H3,(H,17,20);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyBMOMWUYYSHHHGG-SOIKFHLCSA-N
MW422.40 g/mol
LogP0.66
Rot. Bonds5

About N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155833035) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155833035
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC NameN-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-18-9-11(8-16-18)15(20)17-12-10-19(5-7-21-2)13-4-3-6-22-14(12)13;3-2(4,5)1(6)7/h8-9,12-14H,3-7,10H2,1-2H3,(H,17,20);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyBMOMWUYYSHHHGG-SOIKFHLCSA-N
XLogP0.66
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;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 N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155833035) is N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is COCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BMOMWUYYSHHHGG-SOIKFHLCSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c1-18-9-11(8-16-18)15(20)17-12-10-19(5-7-21-2)13-4-3-6-22-14(12)13;3-2(4,5)1(6)7/h8-9,12-14H,3-7,10H2,1-2H3,(H,17,20);(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 0.66, 5 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-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).