formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H24N6O5S — CID 155972402

IUPACformic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ccc(-c3nccn3C)nn2)C[C@@H]1O.O=CO
InChIInChI=1S/C15H22N6O3S.CH2O2/c1-19(2)25(23,24)10-11-8-21(9-13(11)22)14-5-4-12(17-18-14)15-16-6-7-20(15)3;2-1-3/h4-7,11,13,22H,8-10H2,1-3H3;1H,(H,2,3)/t11-,13-;/m0./s1
InChIKeyASIZJJORHBNYRW-JZKFLRDJSA-N
MW412.47 g/mol
LogP-0.73
Rot. Bonds5

About formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 155972402) has the molecular formula C16H24N6O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Nameformic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID155972402
Molecular FormulaC16H24N6O5S
Molecular Weight412.47 g/mol
Exact Mass412.15
IUPAC Nameformic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ccc(-c3nccn3C)nn2)C[C@@H]1O.O=CO
InChIInChI=1S/C15H22N6O3S.CH2O2/c1-19(2)25(23,24)10-11-8-21(9-13(11)22)14-5-4-12(17-18-14)15-16-6-7-20(15)3;2-1-3/h4-7,11,13,22H,8-10H2,1-3H3;1H,(H,2,3)/t11-,13-;/m0./s1
InChIKeyASIZJJORHBNYRW-JZKFLRDJSA-N
XLogP-0.73
TPSA141.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 155972402) is formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2ccc(-c3nccn3C)nn2)C[C@@H]1O.O=CO.
What is the InChIKey of formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ASIZJJORHBNYRW-JZKFLRDJSA-N. The full InChI is InChI=1S/C15H22N6O3S.CH2O2/c1-19(2)25(23,24)10-11-8-21(9-13(11)22)14-5-4-12(17-18-14)15-16-6-7-20(15)3;2-1-3/h4-7,11,13,22H,8-10H2,1-3H3;1H,(H,2,3)/t11-,13-;/m0./s1.
What are the key properties of formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 412.47 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[(3R,4R)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 155972402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).