4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine

C18H17F2N3O3S — CID 171914816

IUPAC4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(S(=O)(=O)N2CCC(F)(F)C2)ccc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C18H17F2N3O3S/c1-26-16-10-12(27(24,25)23-9-6-18(19,20)11-23)2-3-14(16)13-4-7-21-17-15(13)5-8-22-17/h2-5,7-8,10H,6,9,11H2,1H3,(H,21,22)
InChIKeyOJLYBDSTKKKOKN-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.27
Rot. Bonds4

About 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine

4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 171914816) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID171914816
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(S(=O)(=O)N2CCC(F)(F)C2)ccc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C18H17F2N3O3S/c1-26-16-10-12(27(24,25)23-9-6-18(19,20)11-23)2-3-14(16)13-4-7-21-17-15(13)5-8-22-17/h2-5,7-8,10H,6,9,11H2,1H3,(H,21,22)
InChIKeyOJLYBDSTKKKOKN-UHFFFAOYSA-N
XLogP3.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115
4-(5-Fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90411400
4-(4-Fluoro-2-methoxyphenyl)-2-(4-piperidinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90412502
4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412625
US9796708, Example 605
CID 90420341
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
N-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537028
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine
CID 155523121
4-methoxy-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
CID 155523626
N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162651508
N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162671738
4-[(3S)-3-fluoropyrrolidin-1-yl]-5-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89914342

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine (CID 171914816) is 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(S(=O)(=O)N2CCC(F)(F)C2)ccc1-c1ccnc2[nH]ccc12.
What is the InChIKey of 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OJLYBDSTKKKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-26-16-10-12(27(24,25)23-9-6-18(19,20)11-23)2-3-14(16)13-4-7-21-17-15(13)5-8-22-17/h2-5,7-8,10H,6,9,11H2,1H3,(H,21,22).
What are the key properties of 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 393.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 171914816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).