3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C19H19ClF3N5O2S — CID 177005598

IUPAC3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)C[C@]1(C#N)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C19H19ClF3N5O2S/c1-27(2)10-19(9-24)6-7-28(11-19)13-8-12(21)18(17(23)16(13)20)31(29,30)26-15-5-3-4-14(22)25-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyYAUJGNBIPSQXHT-LJQANCHMSA-N
MW473.91 g/mol
LogP3.23
Rot. Bonds6

About 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005598) has the molecular formula C19H19ClF3N5O2S and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177005598
Molecular FormulaC19H19ClF3N5O2S
Molecular Weight473.91 g/mol
Exact Mass473.09
IUPAC Name3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)C[C@]1(C#N)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C19H19ClF3N5O2S/c1-27(2)10-19(9-24)6-7-28(11-19)13-8-12(21)18(17(23)16(13)20)31(29,30)26-15-5-3-4-14(22)25-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyYAUJGNBIPSQXHT-LJQANCHMSA-N
XLogP3.23
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005598) is 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C)C[C@]1(C#N)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is YAUJGNBIPSQXHT-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2S/c1-27(2)10-19(9-24)6-7-28(11-19)13-8-12(21)18(17(23)16(13)20)31(29,30)26-15-5-3-4-14(22)25-15/h3-5,8H,6-7,10-11H2,1-2H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 473.91 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).