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

C22H21F2N5O3S — CID 58259180

IUPACN-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(NS(C)(=O)=O)cc23)c(F)n1
InChIInChI=1S/C22H21F2N5O3S/c1-32-22-14(8-16(23)11-27-22)4-6-17-5-3-13(20(24)28-17)7-15-10-25-21-19(15)9-18(12-26-21)29-33(2,30)31/h3,5,8-12,29H,4,6-7H2,1-2H3,(H,25,26)
InChIKeyQJQQVKADWSTSOV-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.39
Rot. Bonds8

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

N-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (PubChem CID 58259180) 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-2-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-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
PubChem CID58259180
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCOc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(NS(C)(=O)=O)cc23)c(F)n1
InChIInChI=1S/C22H21F2N5O3S/c1-32-22-14(8-16(23)11-27-22)4-6-17-5-3-13(20(24)28-17)7-15-10-25-21-19(15)9-18(12-26-21)29-33(2,30)31/h3,5,8-12,29H,4,6-7H2,1-2H3,(H,25,26)
InChIKeyQJQQVKADWSTSOV-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-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide with MolForge

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Related Compounds

Plx-5622
CID 52936034
Rwj-68354
CID 9819053
2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
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
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
N-(5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925576
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
6-methoxy-3-(4-piperidin-1-ylmethyl-phenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 58266545

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-fluoro-6-[2-(5-fluoro-2-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-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (CID 58259180) is N-[3-[[2-fluoro-6-[2-(5-fluoro-2-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-2-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-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(NS(C)(=O)=O)cc23)c(F)n1.
What is the InChIKey of N-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The InChIKey is QJQQVKADWSTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-32-22-14(8-16(23)11-27-22)4-6-17-5-3-13(20(24)28-17)7-15-10-25-21-19(15)9-18(12-26-21)29-33(2,30)31/h3,5,8-12,29H,4,6-7H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
N-[3-[[2-fluoro-6-[2-(5-fluoro-2-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-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is sourced from PubChem (CID 58259180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).