N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide

C19H26F2N6O3S — CID 146288195

IUPACN-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(F)cc(F)n3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C19H26F2N6O3S/c1-12(17-10-19(22-13(2)28)27(24-17)31(29,30)25(3)4)26-6-5-14(11-26)7-16-8-15(20)9-18(21)23-16/h8-10,12,14H,5-7,11H2,1-4H3,(H,22,28)/t12?,14-/m1/s1
InChIKeyGUIYTXJLNYOQRF-TYZXPVIJSA-N
MW456.52 g/mol
LogP1.79
Rot. Bonds7

About N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide

N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide (PubChem CID 146288195) has the molecular formula C19H26F2N6O3S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide
PubChem CID146288195
Molecular FormulaC19H26F2N6O3S
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC NameN-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(F)cc(F)n3)C2)nn1S(=O)(=O)N(C)C
InChIInChI=1S/C19H26F2N6O3S/c1-12(17-10-19(22-13(2)28)27(24-17)31(29,30)25(3)4)26-6-5-14(11-26)7-16-8-15(20)9-18(21)23-16/h8-10,12,14H,5-7,11H2,1-4H3,(H,22,28)/t12?,14-/m1/s1
InChIKeyGUIYTXJLNYOQRF-TYZXPVIJSA-N
XLogP1.79
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide (CID 146288195) is N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide is CC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(F)cc(F)n3)C2)nn1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide?
The InChIKey is GUIYTXJLNYOQRF-TYZXPVIJSA-N. The full InChI is InChI=1S/C19H26F2N6O3S/c1-12(17-10-19(22-13(2)28)27(24-17)31(29,30)25(3)4)26-6-5-14(11-26)7-16-8-15(20)9-18(21)23-16/h8-10,12,14H,5-7,11H2,1-4H3,(H,22,28)/t12?,14-/m1/s1.
What are the key properties of N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide?
N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3R)-3-[(4,6-difluoro-2-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-(dimethylsulfamoyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 146288195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).