5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile

C25H22F5N5O2S2 — CID 178183079

IUPAC5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(S(F)(F)(F)(F)F)cc5)CC4)cc3)cc12
InChIInChI=1S/C25H22F5N5O2S2/c26-39(27,28,29,30)22-8-4-19(5-9-22)32-20-11-13-35(14-12-20)38(36,37)21-6-1-17(2-7-21)18-3-10-24-23(15-18)25(16-31)34-33-24/h1-10,15,20,32H,11-14H2,(H,33,34)
InChIKeyQUJLRWFPRFQLFP-UHFFFAOYSA-N
MW583.61 g/mol
LogP7.02
Rot. Bonds6

About 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile

5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile (PubChem CID 178183079) has the molecular formula C25H22F5N5O2S2 and a molecular weight of 583.61 g/mol. Its IUPAC name is 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
PubChem CID178183079
Molecular FormulaC25H22F5N5O2S2
Molecular Weight583.61 g/mol
Exact Mass583.11
IUPAC Name5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(S(F)(F)(F)(F)F)cc5)CC4)cc3)cc12
InChIInChI=1S/C25H22F5N5O2S2/c26-39(27,28,29,30)22-8-4-19(5-9-22)32-20-11-13-35(14-12-20)38(36,37)21-6-1-17(2-7-21)18-3-10-24-23(15-18)25(16-31)34-33-24/h1-10,15,20,32H,11-14H2,(H,33,34)
InChIKeyQUJLRWFPRFQLFP-UHFFFAOYSA-N
XLogP7.02
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
CID 170265784
4-[4-[[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonimidoyl]phenyl]benzonitrile
CID 178183115
4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 164855040
1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 175591871
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
CID 167479265
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile
CID 170147480
5-[[3-(4-methylsulfonylphenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727965
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 17451201
5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646289
2-hydroxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzonitrile
CID 53220260

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The IUPAC name of 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile (CID 178183079) is 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The canonical SMILES for 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile is N#Cc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(S(F)(F)(F)(F)F)cc5)CC4)cc3)cc12.
What is the InChIKey of 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
The InChIKey is QUJLRWFPRFQLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2S2/c26-39(27,28,29,30)22-8-4-19(5-9-22)32-20-11-13-35(14-12-20)38(36,37)21-6-1-17(2-7-21)18-3-10-24-23(15-18)25(16-31)34-33-24/h1-10,15,20,32H,11-14H2,(H,33,34).
What are the key properties of 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile?
5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile has a molecular weight of 583.61 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile is sourced from PubChem (CID 178183079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).