(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H17ClFN3O3 — CID 70780465

IUPAC(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@@H]2CN(c3ncc(Cl)cc3F)C[C@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C16H17ClFN3O3/c17-10-3-12(18)13(19-4-10)20-6-11-14(22)21(5-9-1-2-9)8-16(11,7-20)15(23)24/h3-4,9,11H,1-2,5-8H2,(H,23,24)/t11-,16-/m0/s1
InChIKeyRUUZFOJPKDYCOC-ZBEGNZNMSA-N
MW353.78 g/mol
LogP1.63
Rot. Bonds4

About (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70780465) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70780465
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@@H]2CN(c3ncc(Cl)cc3F)C[C@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C16H17ClFN3O3/c17-10-3-12(18)13(19-4-10)20-6-11-14(22)21(5-9-1-2-9)8-16(11,7-20)15(23)24/h3-4,9,11H,1-2,5-8H2,(H,23,24)/t11-,16-/m0/s1
InChIKeyRUUZFOJPKDYCOC-ZBEGNZNMSA-N
XLogP1.63
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70780465) is (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C1[C@@H]2CN(c3ncc(Cl)cc3F)C[C@]2(C(=O)O)CN1CC1CC1.
What is the InChIKey of (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RUUZFOJPKDYCOC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c17-10-3-12(18)13(19-4-10)20-6-11-14(22)21(5-9-1-2-9)8-16(11,7-20)15(23)24/h3-4,9,11H,1-2,5-8H2,(H,23,24)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 353.78 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70780465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).