6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C44H42BClF8N8O6S2 — CID 161238084

IUPAC6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCC1.[2H][C@@](C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C)cc3n2C2CCC2)nc1)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S.C14H14BFN2O2.C8H8ClF3N2O2S/c1-12-8-20-16(9-18(12)23)17(10-27)21(30(20)14-4-3-5-14)19-7-6-15(11-28-19)33(31,32)29-13(2)22(24,25)26;1-8-5-13-10(6-12(8)16)11(7-17)14(15(19)20)18(13)9-3-2-4-9;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6/h6-9,11,13-14,29H,3-5H2,1-2H3;5-6,9,19-20H,2-4H2,1H3;2-5,14H,1H3/t13-;;5-/m0.0/s1/i13D;;5D
InChIKeyUZQGAHBNBDLVHE-KSYPOGTMSA-N
MW1043.27 g/mol
LogP8.31
Rot. Bonds10

About 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 161238084) has the molecular formula C44H42BClF8N8O6S2 and a molecular weight of 1043.27 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID161238084
Molecular FormulaC44H42BClF8N8O6S2
Molecular Weight1043.27 g/mol
Exact Mass1042.24
IUPAC Name6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCC1.[2H][C@@](C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C)cc3n2C2CCC2)nc1)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S.C14H14BFN2O2.C8H8ClF3N2O2S/c1-12-8-20-16(9-18(12)23)17(10-27)21(30(20)14-4-3-5-14)19-7-6-15(11-28-19)33(31,32)29-13(2)22(24,25)26;1-8-5-13-10(6-12(8)16)11(7-17)14(15(19)20)18(13)9-3-2-4-9;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6/h6-9,11,13-14,29H,3-5H2,1-2H3;5-6,9,19-20H,2-4H2,1H3;2-5,14H,1H3/t13-;;5-/m0.0/s1/i13D;;5D
InChIKeyUZQGAHBNBDLVHE-KSYPOGTMSA-N
XLogP8.31
TPSA216.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.27
LogP ≤ 58.31
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 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780448
6-(3-cyano-1-cyclobutyl-5-fluoro-6-methyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730810
6-[3-cyano-5-fluoro-6-methyl-1-(3-pyridyl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730850
6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoro-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730917
6-[3-cyano-5-fluoro-6-methyl-1-(4-pyridyl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66731191
6-[3-cyano-6-ethyl-5-fluoro-1-(4-pyridyl)indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66731311
6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoro-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733372
6-(3-cyano-1-cyclobutyl-4-fluoro-6-methyl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66734273
6-(6-chloro-3-cyano-1-cyclobutyl-pyrrolo[3,2-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 118725860
6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide
CID 46937861
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 161238084) is 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(B(O)O)n2C1CCC1.[2H][C@@](C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C)cc3n2C2CCC2)nc1)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is UZQGAHBNBDLVHE-KSYPOGTMSA-N. The full InChI is InChI=1S/C22H20F4N4O2S.C14H14BFN2O2.C8H8ClF3N2O2S/c1-12-8-20-16(9-18(12)23)17(10-27)21(30(20)14-4-3-5-14)19-7-6-15(11-28-19)33(31,32)29-13(2)22(24,25)26;1-8-5-13-10(6-12(8)16)11(7-17)14(15(19)20)18(13)9-3-2-4-9;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6/h6-9,11,13-14,29H,3-5H2,1-2H3;5-6,9,19-20H,2-4H2,1H3;2-5,14H,1H3/t13-;;5-/m0.0/s1/i13D;;5D.
What are the key properties of 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 1043.27 g/mol, XLogP of 8.31, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)boronic acid;6-(3-cyano-1-cyclobutyl-5-fluoro-6-methylindol-2-yl)-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 161238084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).