(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H19FN4O4 — CID 72845372

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1nc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C16H19FN4O4/c1-25-12-11(17)4-18-15(19-12)21-6-10-5-20(13(22)9-2-3-9)7-16(10,8-21)14(23)24/h4,9-10H,2-3,5-8H2,1H3,(H,23,24)/t10-,16-/m0/s1
InChIKeyUGCVYZADEIMZHA-QFYYESIMSA-N
MW350.35 g/mol
LogP0.38
Rot. Bonds4

About (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72845372) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72845372
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1nc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C16H19FN4O4/c1-25-12-11(17)4-18-15(19-12)21-6-10-5-20(13(22)9-2-3-9)7-16(10,8-21)14(23)24/h4,9-10H,2-3,5-8H2,1H3,(H,23,24)/t10-,16-/m0/s1
InChIKeyUGCVYZADEIMZHA-QFYYESIMSA-N
XLogP0.38
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic 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 (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72845372) is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1nc(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UGCVYZADEIMZHA-QFYYESIMSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-25-12-11(17)4-18-15(19-12)21-6-10-5-20(13(22)9-2-3-9)7-16(10,8-21)14(23)24/h4,9-10H,2-3,5-8H2,1H3,(H,23,24)/t10-,16-/m0/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72845372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).