2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide

C22H17Cl3FN5O2S — CID 24816242

IUPAC2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3FN5O2S/c23-13-8-17(24)22(18(25)9-13)34(32,33)29-14-6-7-30(12-14)19-2-1-3-20-16(19)11-28-31(20)15-4-5-21(26)27-10-15/h1-5,8-11,14,29H,6-7,12H2/t14-/m0/s1
InChIKeyHFVXCJFUVPWMOC-AWEZNQCLSA-N
MW540.84 g/mol
LogP5.08
Rot. Bonds5

About 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide

2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 24816242) has the molecular formula C22H17Cl3FN5O2S and a molecular weight of 540.84 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID24816242
Molecular FormulaC22H17Cl3FN5O2S
Molecular Weight540.84 g/mol
Exact Mass539.02
IUPAC Name2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3FN5O2S/c23-13-8-17(24)22(18(25)9-13)34(32,33)29-14-6-7-30(12-14)19-2-1-3-20-16(19)11-28-31(20)15-4-5-21(26)27-10-15/h1-5,8-11,14,29H,6-7,12H2/t14-/m0/s1
InChIKeyHFVXCJFUVPWMOC-AWEZNQCLSA-N
XLogP5.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 24816242) is 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)nc2)C1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is HFVXCJFUVPWMOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17Cl3FN5O2S/c23-13-8-17(24)22(18(25)9-13)34(32,33)29-14-6-7-30(12-14)19-2-1-3-20-16(19)11-28-31(20)15-4-5-21(26)27-10-15/h1-5,8-11,14,29H,6-7,12H2/t14-/m0/s1.
What are the key properties of 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 540.84 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(3S)-1-[1-(6-fluoro-3-pyridinyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 24816242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).