(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H22F3N5O3 — CID 72846617

IUPAC(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)c1nc(N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5O3/c1-22(2)14-20-11(16(17,18)19)5-12(21-14)24-7-10-6-23(3-4-25)8-15(10,9-24)13(26)27/h5,10,25H,3-4,6-9H2,1-2H3,(H,26,27)/t10-,15-/m1/s1
InChIKeyAZZIAPCXIFYBCY-MEBBXXQBSA-N
MW389.38 g/mol
LogP0.38
Rot. Bonds5

About (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72846617) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72846617
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)c1nc(N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5O3/c1-22(2)14-20-11(16(17,18)19)5-12(21-14)24-7-10-6-23(3-4-25)8-15(10,9-24)13(26)27/h5,10,25H,3-4,6-9H2,1-2H3,(H,26,27)/t10-,15-/m1/s1
InChIKeyAZZIAPCXIFYBCY-MEBBXXQBSA-N
XLogP0.38
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72846617) is (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN(C)c1nc(N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AZZIAPCXIFYBCY-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c1-22(2)14-20-11(16(17,18)19)5-12(21-14)24-7-10-6-23(3-4-25)8-15(10,9-24)13(26)27/h5,10,25H,3-4,6-9H2,1-2H3,(H,26,27)/t10-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 389.38 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72846617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).