3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide

C31H36N8O5S2 — CID 159556000

IUPAC3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide
SMILESNCCCS(=O)(=O)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCCCS(=O)(=O)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C20H20N4O3S.C11H16N4O2S/c25-19(8-7-16-5-2-1-3-6-16)21-11-4-14-28(26,27)24-15-17-9-12-22-20-18(17)10-13-23-20;12-4-1-7-18(16,17)15-8-9-2-5-13-11-10(9)3-6-14-11/h1-3,5-6,9-10,12-13,24H,4,11,14-15H2,(H,21,25)(H,22,23);2-3,5-6,15H,1,4,7-8,12H2,(H,13,14)
InChIKeyMFZNOHAIQLFBON-UHFFFAOYSA-N
MW664.81 g/mol
LogP1.87
Rot. Bonds13

About 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide

3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide (PubChem CID 159556000) has the molecular formula C31H36N8O5S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide.

Molecular Properties

Compound Name3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide
PubChem CID159556000
Molecular FormulaC31H36N8O5S2
Molecular Weight664.81 g/mol
Exact Mass664.23
IUPAC Name3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide
SMILESNCCCS(=O)(=O)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCCCS(=O)(=O)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C20H20N4O3S.C11H16N4O2S/c25-19(8-7-16-5-2-1-3-6-16)21-11-4-14-28(26,27)24-15-17-9-12-22-20-18(17)10-13-23-20;12-4-1-7-18(16,17)15-8-9-2-5-13-11-10(9)3-6-14-11/h1-3,5-6,9-10,12-13,24H,4,11,14-15H2,(H,21,25)(H,22,23);2-3,5-6,15H,1,4,7-8,12H2,(H,13,14)
InChIKeyMFZNOHAIQLFBON-UHFFFAOYSA-N
XLogP1.87
TPSA204.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1H-pyridin-2-one
CID 127045665
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 134138839
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-3-ylethyl)prop-2-enamide
CID 134140139
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155529891
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
CID 155541608
(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155554722
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 155565896
N-[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164612150
N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 164612952
N-methyl-N-[4-[[(2R)-2-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293094
N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide
CID 86300117
US11524968, Example 3
CID 138560848

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide?
The IUPAC name of 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide (CID 159556000) is 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide.
What is the SMILES notation for 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide?
The canonical SMILES for 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide is NCCCS(=O)(=O)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCCCS(=O)(=O)NCc1ccnc2[nH]ccc12.
What is the InChIKey of 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide?
The InChIKey is MFZNOHAIQLFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S.C11H16N4O2S/c25-19(8-7-16-5-2-1-3-6-16)21-11-4-14-28(26,27)24-15-17-9-12-22-20-18(17)10-13-23-20;12-4-1-7-18(16,17)15-8-9-2-5-13-11-10(9)3-6-14-11/h1-3,5-6,9-10,12-13,24H,4,11,14-15H2,(H,21,25)(H,22,23);2-3,5-6,15H,1,4,7-8,12H2,(H,13,14).
What are the key properties of 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide?
3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide has a molecular weight of 664.81 g/mol, XLogP of 1.87, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propane-1-sulfonamide;3-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)propyl]prop-2-ynamide is sourced from PubChem (CID 159556000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).