3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O6 — CID 155835028

IUPAC3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)N[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.2C2HF3O2/c1-18(2)15(21)17-12-10-20(9-11-7-16-19(3)8-11)13-5-4-6-22-14(12)13;2*3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFCDYEWJBAFCAOD-BCIMQBNMSA-N
MW535.44 g/mol
LogP1.69
Rot. Bonds3

About 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)

3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835028) has the molecular formula C19H27F6N5O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835028
Molecular FormulaC19H27F6N5O6
Molecular Weight535.44 g/mol
Exact Mass535.19
IUPAC Name3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)N[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.2C2HF3O2/c1-18(2)15(21)17-12-10-20(9-11-7-16-19(3)8-11)13-5-4-6-22-14(12)13;2*3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,13+,14+;;/m0../s1
InChIKeyFCDYEWJBAFCAOD-BCIMQBNMSA-N
XLogP1.69
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;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 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) (CID 155835028) is 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)N[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FCDYEWJBAFCAOD-BCIMQBNMSA-N. The full InChI is InChI=1S/C15H25N5O2.2C2HF3O2/c1-18(2)15(21)17-12-10-20(9-11-7-16-19(3)8-11)13-5-4-6-22-14(12)13;2*3-2(4,5)1(6)7/h7-8,12-14H,4-6,9-10H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,13+,14+;;/m0../s1.
What are the key properties of 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)?
3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).