methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate

C21H22F3N5O3 — CID 86297823

IUPACmethyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C21H22F3N5O3/c1-12-7-16(18(30)32-2)26-19(25-12)27-20(31)29-10-13-8-28(9-14(13)11-29)17-6-4-3-5-15(17)21(22,23)24/h3-7,13-14H,8-11H2,1-2H3,(H,25,26,27,31)/t13-,14+
InChIKeyKJTZGIKHNJPUQC-OKILXGFUSA-N
MW449.43 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate

methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate (PubChem CID 86297823) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate
PubChem CID86297823
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Namemethyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C21H22F3N5O3/c1-12-7-16(18(30)32-2)26-19(25-12)27-20(31)29-10-13-8-28(9-14(13)11-29)17-6-4-3-5-15(17)21(22,23)24/h3-7,13-14H,8-11H2,1-2H3,(H,25,26,27,31)/t13-,14+
InChIKeyKJTZGIKHNJPUQC-OKILXGFUSA-N
XLogP3.19
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate (CID 86297823) is methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.
What is the InChIKey of methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate?
The InChIKey is KJTZGIKHNJPUQC-OKILXGFUSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-7-16(18(30)32-2)26-19(25-12)27-20(31)29-10-13-8-28(9-14(13)11-29)17-6-4-3-5-15(17)21(22,23)24/h3-7,13-14H,8-11H2,1-2H3,(H,25,26,27,31)/t13-,14+.
What are the key properties of methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate?
methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 86297823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).