N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide

C20H18F3N5O2S — CID 155108947

IUPACN-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1c(C#N)cnc2[nH]ccc12)C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H18F3N5O2S/c1-28(18-12(10-24)11-26-19-17(18)6-7-25-19)15-8-14(9-15)27-31(29,30)16-4-2-13(3-5-16)20(21,22)23/h2-7,11,14-15,27H,8-9H2,1H3,(H,25,26)
InChIKeyONVIXEPCHXUHFX-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.40
Rot. Bonds5

About N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 155108947) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID155108947
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC NameN-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1c(C#N)cnc2[nH]ccc12)C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H18F3N5O2S/c1-28(18-12(10-24)11-26-19-17(18)6-7-25-19)15-8-14(9-15)27-31(29,30)16-4-2-13(3-5-16)20(21,22)23/h2-7,11,14-15,27H,8-9H2,1H3,(H,25,26)
InChIKeyONVIXEPCHXUHFX-UHFFFAOYSA-N
XLogP3.40
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 86731114
4-chloro-N-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]benzenesulfonamide
CID 146602630
4-fluoro-N-[3-(11-hydroxy-12-methyl-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclobutyl]benzenesulfonamide
CID 174022751
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
4-methyl-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 32684915
3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 90356997
N-methyl-N-[(4R)-4-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659160
N-piperidin-3-yl-4-(trifluoromethyl)benzenesulfonamide
CID 63321069
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-oxo-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);molecular hydrogen;hydrobromide
CID 165071091
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
CID 78324438

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide (CID 155108947) is N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide is CN(c1c(C#N)cnc2[nH]ccc12)C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ONVIXEPCHXUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-28(18-12(10-24)11-26-19-17(18)6-7-25-19)15-8-14(9-15)27-31(29,30)16-4-2-13(3-5-16)20(21,22)23/h2-7,11,14-15,27H,8-9H2,1H3,(H,25,26).
What are the key properties of N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 449.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).