N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide

C17H17FN4O3S — CID 91515532

IUPACN-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide
SMILESCCc1cnc2[nH]cc(C(=O)c3c(N)ccc(NS(C)(=O)=O)c3F)c2c1
InChIInChI=1S/C17H17FN4O3S/c1-3-9-6-10-11(8-21-17(10)20-7-9)16(23)14-12(19)4-5-13(15(14)18)22-26(2,24)25/h4-8,22H,3,19H2,1-2H3,(H,20,21)
InChIKeyVIHRQQKZBYGVHW-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.45
Rot. Bonds5

About N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide

N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide (PubChem CID 91515532) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide
PubChem CID91515532
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC NameN-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide
SMILESCCc1cnc2[nH]cc(C(=O)c3c(N)ccc(NS(C)(=O)=O)c3F)c2c1
InChIInChI=1S/C17H17FN4O3S/c1-3-9-6-10-11(8-21-17(10)20-7-9)16(23)14-12(19)4-5-13(15(14)18)22-26(2,24)25/h4-8,22H,3,19H2,1-2H3,(H,20,21)
InChIKeyVIHRQQKZBYGVHW-UHFFFAOYSA-N
XLogP2.45
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 70808942
N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 123739734
(3-amino-2-ethyl-6-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 162741571
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 91297376
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide (CID 91515532) is N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide is CCc1cnc2[nH]cc(C(=O)c3c(N)ccc(NS(C)(=O)=O)c3F)c2c1.
What is the InChIKey of N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide?
The InChIKey is VIHRQQKZBYGVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c1-3-9-6-10-11(8-21-17(10)20-7-9)16(23)14-12(19)4-5-13(15(14)18)22-26(2,24)25/h4-8,22H,3,19H2,1-2H3,(H,20,21).
What are the key properties of N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide?
N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide has a molecular weight of 376.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(5-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 91515532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).