6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole

C22H13ClF3N5O2S — CID 167659308

IUPAC6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole
SMILESO=S(=O)(Cc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cncc(Cl)c1
InChIInChI=1S/C22H13ClF3N5O2S/c23-12-7-13(9-27-8-12)34(32,33)10-11-1-4-16(24)17(18(11)25)14-2-3-15-20(19(14)26)30-31-21(15)22-28-5-6-29-22/h1-9H,10H2,(H,28,29)(H,30,31)
InChIKeyRSKBPULITZUPHF-UHFFFAOYSA-N
MW503.89 g/mol
LogP5.06
Rot. Bonds5

About 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole

6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole (PubChem CID 167659308) has the molecular formula C22H13ClF3N5O2S and a molecular weight of 503.89 g/mol. Its IUPAC name is 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole.

Molecular Properties

Compound Name6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole
PubChem CID167659308
Molecular FormulaC22H13ClF3N5O2S
Molecular Weight503.89 g/mol
Exact Mass503.04
IUPAC Name6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole
SMILESO=S(=O)(Cc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cncc(Cl)c1
InChIInChI=1S/C22H13ClF3N5O2S/c23-12-7-13(9-27-8-12)34(32,33)10-11-1-4-16(24)17(18(11)25)14-2-3-15-20(19(14)26)30-31-21(15)22-28-5-6-29-22/h1-9H,10H2,(H,28,29)(H,30,31)
InChIKeyRSKBPULITZUPHF-UHFFFAOYSA-N
XLogP5.06
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole?
The IUPAC name of 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole (CID 167659308) is 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole.
What is the SMILES notation for 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole?
The canonical SMILES for 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole is O=S(=O)(Cc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)[nH]nc3c2F)c1F)c1cncc(Cl)c1.
What is the InChIKey of 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole?
The InChIKey is RSKBPULITZUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5O2S/c23-12-7-13(9-27-8-12)34(32,33)10-11-1-4-16(24)17(18(11)25)14-2-3-15-20(19(14)26)30-31-21(15)22-28-5-6-29-22/h1-9H,10H2,(H,28,29)(H,30,31).
What are the key properties of 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole?
6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole has a molecular weight of 503.89 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-3-(1H-imidazol-2-yl)-2H-indazole is sourced from PubChem (CID 167659308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).