(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H18FN5O4S — CID 72933091

IUPAC(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C13H18FN5O4S/c1-15-10-9(14)3-16-12(17-10)18-4-8-5-19(24(2,22)23)7-13(8,6-18)11(20)21/h3,8H,4-7H2,1-2H3,(H,20,21)(H,15,16,17)/t8-,13-/m0/s1
InChIKeySAMIRWDZYMUVLI-SDBXPKJASA-N
MW359.38 g/mol
LogP-0.56
Rot. Bonds4

About (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72933091) has the molecular formula C13H18FN5O4S and a molecular weight of 359.38 g/mol. Its IUPAC name is (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72933091
Molecular FormulaC13H18FN5O4S
Molecular Weight359.38 g/mol
Exact Mass359.11
IUPAC Name(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C13H18FN5O4S/c1-15-10-9(14)3-16-12(17-10)18-4-8-5-19(24(2,22)23)7-13(8,6-18)11(20)21/h3,8H,4-7H2,1-2H3,(H,20,21)(H,15,16,17)/t8-,13-/m0/s1
InChIKeySAMIRWDZYMUVLI-SDBXPKJASA-N
XLogP-0.56
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72933091) is (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CNc1nc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SAMIRWDZYMUVLI-SDBXPKJASA-N. The full InChI is InChI=1S/C13H18FN5O4S/c1-15-10-9(14)3-16-12(17-10)18-4-8-5-19(24(2,22)23)7-13(8,6-18)11(20)21/h3,8H,4-7H2,1-2H3,(H,20,21)(H,15,16,17)/t8-,13-/m0/s1.
What are the key properties of (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72933091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).