1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide

C17H23N5O2S — CID 118387042

IUPAC1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnc3[nH]ccc23)CC1
InChIInChI=1S/C17H23N5O2S/c1-19-25(23,24)11-12-3-5-14(6-4-12)22(2)16-13(9-18)10-21-17-15(16)7-8-20-17/h7-8,10,12,14,19H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyWMFAFHAAENZTGM-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.98
Rot. Bonds5

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

1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 118387042) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID118387042
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnc3[nH]ccc23)CC1
InChIInChI=1S/C17H23N5O2S/c1-19-25(23,24)11-12-3-5-14(6-4-12)22(2)16-13(9-18)10-21-17-15(16)7-8-20-17/h7-8,10,12,14,19H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyWMFAFHAAENZTGM-UHFFFAOYSA-N
XLogP1.98
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595381
N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155108947
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250506
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
CID 161422189
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
(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
4-[[N-methyl-S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]sulfonimidoyl]methyl]benzonitrile
CID 155042290
1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 123196791
N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
1-[4-[4-(methoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 118408696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (CID 118387042) is 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnc3[nH]ccc23)CC1.
What is the InChIKey of 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is WMFAFHAAENZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-19-25(23,24)11-12-3-5-14(6-4-12)22(2)16-13(9-18)10-21-17-15(16)7-8-20-17/h7-8,10,12,14,19H,3-6,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).