N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide

C18H17ClFN3O2S — CID 143384551

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide
SMILESCCCCS(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C18H17ClFN3O2S/c1-2-3-7-26(25)23-15-6-4-5-12(16(15)20)17(24)14-10-22-18-13(14)8-11(19)9-21-18/h4-6,8-10,23H,2-3,7H2,1H3,(H,21,22)
InChIKeyHPCPBWDRAAEBTB-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.46
Rot. Bonds7

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide (PubChem CID 143384551) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide
PubChem CID143384551
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide
SMILESCCCCS(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C18H17ClFN3O2S/c1-2-3-7-26(25)23-15-6-4-5-12(16(15)20)17(24)14-10-22-18-13(14)8-11(19)9-21-18/h4-6,8-10,23H,2-3,7H2,1H3,(H,21,22)
InChIKeyHPCPBWDRAAEBTB-UHFFFAOYSA-N
XLogP4.46
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
CID 142402683
5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117169
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
CID 167114885
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
2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
N-[2-bromo-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 164938954
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 66647187
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
CID 123623814
N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2-fluorophenyl]propane-1-sulfonamide
CID 146277606
5-ethoxycarbonyl-3-[2-fluoro-3-[propyl(sulfino)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 91354616

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide (CID 143384551) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide is CCCCS(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide?
The InChIKey is HPCPBWDRAAEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-2-3-7-26(25)23-15-6-4-5-12(16(15)20)17(24)14-10-22-18-13(14)8-11(19)9-21-18/h4-6,8-10,23H,2-3,7H2,1H3,(H,21,22).
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide has a molecular weight of 393.87 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]butane-1-sulfinamide is sourced from PubChem (CID 143384551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).