[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C20H27F3N4O4 — CID 140890172

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCO[C@]12CNC[C@@H]1CN(C(=O)OCc1ncc(C(F)(F)F)cc1NC(=O)C(C)(C)C)C2
InChIInChI=1S/C20H27F3N4O4/c1-18(2,3)16(28)26-14-5-12(20(21,22)23)7-25-15(14)9-31-17(29)27-8-13-6-24-10-19(13,11-27)30-4/h5,7,13,24H,6,8-11H2,1-4H3,(H,26,28)/t13-,19+/m1/s1
InChIKeyQSZKOMJMGYVWJU-YJYMSZOUSA-N
MW444.45 g/mol
LogP2.64
Rot. Bonds4

About [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 140890172) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID140890172
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCO[C@]12CNC[C@@H]1CN(C(=O)OCc1ncc(C(F)(F)F)cc1NC(=O)C(C)(C)C)C2
InChIInChI=1S/C20H27F3N4O4/c1-18(2,3)16(28)26-14-5-12(20(21,22)23)7-25-15(14)9-31-17(29)27-8-13-6-24-10-19(13,11-27)30-4/h5,7,13,24H,6,8-11H2,1-4H3,(H,26,28)/t13-,19+/m1/s1
InChIKeyQSZKOMJMGYVWJU-YJYMSZOUSA-N
XLogP2.64
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 140890172) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CO[C@]12CNC[C@@H]1CN(C(=O)OCc1ncc(C(F)(F)F)cc1NC(=O)C(C)(C)C)C2.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is QSZKOMJMGYVWJU-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H27F3N4O4/c1-18(2,3)16(28)26-14-5-12(20(21,22)23)7-25-15(14)9-31-17(29)27-8-13-6-24-10-19(13,11-27)30-4/h5,7,13,24H,6,8-11H2,1-4H3,(H,26,28)/t13-,19+/m1/s1.
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 140890172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).