(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone

C12H13F2N3O3S — CID 131690895

IUPAC(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cc(F)ncc3F)[C@H]2C1
InChIInChI=1S/C12H13F2N3O3S/c1-21(19,20)16-4-7-5-17(10(7)6-16)12(18)8-2-11(14)15-3-9(8)13/h2-3,7,10H,4-6H2,1H3/t7-,10-/m0/s1
InChIKeyWXDMGHOFFIZIGY-XVKPBYJWSA-N
MW317.32 g/mol
LogP0.08
Rot. Bonds2

About (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone

(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone (PubChem CID 131690895) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone
PubChem CID131690895
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cc(F)ncc3F)[C@H]2C1
InChIInChI=1S/C12H13F2N3O3S/c1-21(19,20)16-4-7-5-17(10(7)6-16)12(18)8-2-11(14)15-3-9(8)13/h2-3,7,10H,4-6H2,1H3/t7-,10-/m0/s1
InChIKeyWXDMGHOFFIZIGY-XVKPBYJWSA-N
XLogP0.08
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone?
The IUPAC name of (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone (CID 131690895) is (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone.
What is the SMILES notation for (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone?
The canonical SMILES for (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone is CS(=O)(=O)N1C[C@H]2CN(C(=O)c3cc(F)ncc3F)[C@H]2C1.
What is the InChIKey of (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone?
The InChIKey is WXDMGHOFFIZIGY-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c1-21(19,20)16-4-7-5-17(10(7)6-16)12(18)8-2-11(14)15-3-9(8)13/h2-3,7,10H,4-6H2,1H3/t7-,10-/m0/s1.
What are the key properties of (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone?
(2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone has a molecular weight of 317.32 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-pyridinyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-6-yl]methanone is sourced from PubChem (CID 131690895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).