N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide

C22H21F2N5O3S — CID 58259411

IUPACN-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCOc1ncc(CCc2ccc(Cc3c[nH]c4ncc(NS(C)(=O)=O)cc34)c(F)n2)cc1F
InChIInChI=1S/C22H21F2N5O3S/c1-32-22-19(23)7-13(10-27-22)3-5-16-6-4-14(20(24)28-16)8-15-11-25-21-18(15)9-17(12-26-21)29-33(2,30)31/h4,6-7,9-12,29H,3,5,8H2,1-2H3,(H,25,26)
InChIKeyISHPCCGSUAUSCC-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.39
Rot. Bonds8

About N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide

N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (PubChem CID 58259411) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
PubChem CID58259411
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCOc1ncc(CCc2ccc(Cc3c[nH]c4ncc(NS(C)(=O)=O)cc34)c(F)n2)cc1F
InChIInChI=1S/C22H21F2N5O3S/c1-32-22-19(23)7-13(10-27-22)3-5-16-6-4-14(20(24)28-16)8-15-11-25-21-18(15)9-17(12-26-21)29-33(2,30)31/h4,6-7,9-12,29H,3,5,8H2,1-2H3,(H,25,26)
InChIKeyISHPCCGSUAUSCC-UHFFFAOYSA-N
XLogP3.39
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Plx-5622
CID 52936034
Rwj-68354
CID 9819053
N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
CID 121411874
2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
CID 72200938
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-phenyl-1H-imidazo[4,5-b]pyridine
CID 10149857
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
4-(6-methoxypyridin-3-yl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11534687
6-[6-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44449000
6-(3-cyano-1-cyclobutyl-6-methoxy-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783095
6-fluoro-N-[(5-fluoro-6-methoxypyridin-3-yl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
CID 52933540
5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-amine
CID 52950012

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (CID 58259411) is N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is COc1ncc(CCc2ccc(Cc3c[nH]c4ncc(NS(C)(=O)=O)cc34)c(F)n2)cc1F.
What is the InChIKey of N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The InChIKey is ISHPCCGSUAUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-32-22-19(23)7-13(10-27-22)3-5-16-6-4-14(20(24)28-16)8-15-11-25-21-18(15)9-17(12-26-21)29-33(2,30)31/h4,6-7,9-12,29H,3,5,8H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is sourced from PubChem (CID 58259411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).