N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid

C48H56BClF2N8O6S2 — CID 158079884

IUPACN-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cn1)n2C1CCCC1.Cc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCCC1
InChIInChI=1S/C24H27FN4O2S.C15H16BFN2O2.C9H13ClN2O2S/c1-15-11-22-18(12-20(15)25)19(13-26)23(29(22)16-7-5-6-8-16)21-10-9-17(14-27-21)32(30,31)28-24(2,3)4;1-9-6-14-11(7-13(9)17)12(8-18)15(16(20)21)19(14)10-4-2-3-5-10;1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h9-12,14,16,28H,5-8H2,1-4H3;6-7,10,20-21H,2-5H2,1H3;4-6,12H,1-3H3
InChIKeyFMVAUVCJOWZBFG-UHFFFAOYSA-N
MW989.42 g/mol
LogP8.78
Rot. Bonds8

About N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid

N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid (PubChem CID 158079884) has the molecular formula C48H56BClF2N8O6S2 and a molecular weight of 989.42 g/mol. Its IUPAC name is N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid.

Molecular Properties

Compound NameN-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid
PubChem CID158079884
Molecular FormulaC48H56BClF2N8O6S2
Molecular Weight989.42 g/mol
Exact Mass988.35
IUPAC NameN-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cn1)n2C1CCCC1.Cc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCCC1
InChIInChI=1S/C24H27FN4O2S.C15H16BFN2O2.C9H13ClN2O2S/c1-15-11-22-18(12-20(15)25)19(13-26)23(29(22)16-7-5-6-8-16)21-10-9-17(14-27-21)32(30,31)28-24(2,3)4;1-9-6-14-11(7-13(9)17)12(8-18)15(16(20)21)19(14)10-4-2-3-5-10;1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h9-12,14,16,28H,5-8H2,1-4H3;6-7,10,20-21H,2-5H2,1H3;4-6,12H,1-3H3
InChIKeyFMVAUVCJOWZBFG-UHFFFAOYSA-N
XLogP8.78
TPSA216.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.42
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid with MolForge

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Related Compounds

6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 49780672
6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 49780889
6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
CID 49781336
N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methyl-1H-indol-2-yl)pyridine-3-sulfonamide
CID 66730589
6-[1-(4-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66730711
6-[1-(5-chloropyridin-3-yl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66731158
N-tert-butyl-6-(3-cyano-1-cyclohexyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide
CID 66731327
6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66731416
6-[1-(4-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 70369851
6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 70369984
6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)-N-(1-fluoro-2-methylpropan-2-yl)pyridine-3-sulfonamide
CID 70370397
6-(6-chloro-3-cyano-1-cyclopentylpyrrolo[3,2-c]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 75291481

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid?
The IUPAC name of N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid (CID 158079884) is N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid.
What is the SMILES notation for N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid?
The canonical SMILES for N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid is CC(C)(C)NS(=O)(=O)c1ccc(Cl)nc1.Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)(C)C)cn1)n2C1CCCC1.Cc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCCC1.
What is the InChIKey of N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid?
The InChIKey is FMVAUVCJOWZBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S.C15H16BFN2O2.C9H13ClN2O2S/c1-15-11-22-18(12-20(15)25)19(13-26)23(29(22)16-7-5-6-8-16)21-10-9-17(14-27-21)32(30,31)28-24(2,3)4;1-9-6-14-11(7-13(9)17)12(8-18)15(16(20)21)19(14)10-4-2-3-5-10;1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h9-12,14,16,28H,5-8H2,1-4H3;6-7,10,20-21H,2-5H2,1H3;4-6,12H,1-3H3.
What are the key properties of N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid?
N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid has a molecular weight of 989.42 g/mol, XLogP of 8.78, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloropyridine-3-sulfonamide;N-tert-butyl-6-(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)pyridine-3-sulfonamide;(3-cyano-1-cyclopentyl-5-fluoro-6-methylindol-2-yl)boronic acid is sourced from PubChem (CID 158079884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).