4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

C69H66F9N11O9S6 — CID 159792894

IUPAC4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCSc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(N)=O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1
InChIInChI=1S/C23H23F3N4O3S2.C23H21F3N4O2S2.C23H22F3N3O4S2/c1-34-15-11-17-18(20(27)31)19(30(14-3-2-4-14)21(17)28-12-15)13-5-7-16(8-6-13)35(32,33)29-22(9-10-22)23(24,25)26;1-33-16-11-18-19(12-27)20(30(15-3-2-4-15)21(18)28-13-16)14-5-7-17(8-6-14)34(31,32)29-22(9-10-22)23(24,25)26;1-34-15-11-17-18(21(30)31)19(29(14-3-2-4-14)20(17)27-12-15)13-5-7-16(8-6-13)35(32,33)28-22(9-10-22)23(24,25)26/h5-8,11-12,14,29H,2-4,9-10H2,1H3,(H2,27,31);5-8,11,13,15,29H,2-4,9-10H2,1H3;5-8,11-12,14,28H,2-4,9-10H2,1H3,(H,30,31)
InChIKeyNIUJAONUPBIPIP-UHFFFAOYSA-N
MW1556.74 g/mol
LogP15.24
Rot. Bonds20

About 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 159792894) has the molecular formula C69H66F9N11O9S6 and a molecular weight of 1556.74 g/mol. Its IUPAC name is 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID159792894
Molecular FormulaC69H66F9N11O9S6
Molecular Weight1556.74 g/mol
Exact Mass1555.32
IUPAC Name4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCSc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(N)=O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1
InChIInChI=1S/C23H23F3N4O3S2.C23H21F3N4O2S2.C23H22F3N3O4S2/c1-34-15-11-17-18(20(27)31)19(30(14-3-2-4-14)21(17)28-12-15)13-5-7-16(8-6-13)35(32,33)29-22(9-10-22)23(24,25)26;1-33-16-11-18-19(12-27)20(30(15-3-2-4-15)21(18)28-13-16)14-5-7-17(8-6-14)34(31,32)29-22(9-10-22)23(24,25)26;1-34-15-11-17-18(21(30)31)19(29(14-3-2-4-14)20(17)27-12-15)13-5-7-16(8-6-13)35(32,33)28-22(9-10-22)23(24,25)26/h5-8,11-12,14,29H,2-4,9-10H2,1H3,(H2,27,31);5-8,11,13,15,29H,2-4,9-10H2,1H3;5-8,11-12,14,28H,2-4,9-10H2,1H3,(H,30,31)
InChIKeyNIUJAONUPBIPIP-UHFFFAOYSA-N
XLogP15.24
TPSA296.15 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.74
LogP ≤ 515.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 159792894) is 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is CSc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(=O)O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.CSc1cnc2c(c1)c(C(N)=O)c(-c1ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)cc1)n2C1CCC1.
What is the InChIKey of 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is NIUJAONUPBIPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S2.C23H21F3N4O2S2.C23H22F3N3O4S2/c1-34-15-11-17-18(20(27)31)19(30(14-3-2-4-14)21(17)28-12-15)13-5-7-16(8-6-13)35(32,33)29-22(9-10-22)23(24,25)26;1-33-16-11-18-19(12-27)20(30(15-3-2-4-15)21(18)28-13-16)14-5-7-17(8-6-14)34(31,32)29-22(9-10-22)23(24,25)26;1-34-15-11-17-18(21(30)31)19(29(14-3-2-4-14)20(17)27-12-15)13-5-7-16(8-6-13)35(32,33)28-22(9-10-22)23(24,25)26/h5-8,11-12,14,29H,2-4,9-10H2,1H3,(H2,27,31);5-8,11,13,15,29H,2-4,9-10H2,1H3;5-8,11-12,14,28H,2-4,9-10H2,1H3,(H,30,31).
What are the key properties of 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?
4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 1556.74 g/mol, XLogP of 15.24, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1-cyclobutyl-5-methylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide;1-cyclobutyl-5-methylsulfanyl-2-[4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]phenyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 159792894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).