2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide

C21H12ClF3N6O2S — CID 166048138

IUPAC2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cccnc1Cl
InChIInChI=1S/C21H12ClF3N6O2S/c22-20-14(2-1-7-26-20)34(32,33)31-13-6-5-12(23)15(17(13)25)10-3-4-11-18(16(10)24)29-30-19(11)21-27-8-9-28-21/h1-9,31H,(H,27,28)(H,29,30)
InChIKeyUNQXZQAELLYVHR-UHFFFAOYSA-N
MW504.88 g/mol
LogP4.89
Rot. Bonds5

About 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide

2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide (PubChem CID 166048138) has the molecular formula C21H12ClF3N6O2S and a molecular weight of 504.88 g/mol. Its IUPAC name is 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide
PubChem CID166048138
Molecular FormulaC21H12ClF3N6O2S
Molecular Weight504.88 g/mol
Exact Mass504.04
IUPAC Name2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cccnc1Cl
InChIInChI=1S/C21H12ClF3N6O2S/c22-20-14(2-1-7-26-20)34(32,33)31-13-6-5-12(23)15(17(13)25)10-3-4-11-18(16(10)24)29-30-19(11)21-27-8-9-28-21/h1-9,31H,(H,27,28)(H,29,30)
InChIKeyUNQXZQAELLYVHR-UHFFFAOYSA-N
XLogP4.89
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.88
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide (CID 166048138) is 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide?
The InChIKey is UNQXZQAELLYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N6O2S/c22-20-14(2-1-7-26-20)34(32,33)31-13-6-5-12(23)15(17(13)25)10-3-4-11-18(16(10)24)29-30-19(11)21-27-8-9-28-21/h1-9,31H,(H,27,28)(H,29,30).
What are the key properties of 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide?
2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide has a molecular weight of 504.88 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,4-difluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 166048138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).