N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide

C27H24FN5O3S — CID 11203144

IUPACN-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)Nc5ccc(C)cc5F)cc4)cc3[nH]2)c1
InChIInChI=1S/C27H24FN5O3S/c1-17-3-9-24(23(28)13-17)33-37(34,35)22-7-4-18(5-8-22)19-14-25-27(30-16-19)32-26(31-25)10-6-20-15-21(36-2)11-12-29-20/h3-5,7-9,11-16,33H,6,10H2,1-2H3,(H,30,31,32)
InChIKeyWMQRDRBTAVIEFL-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.06
Rot. Bonds8

About N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide

N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide (PubChem CID 11203144) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide
PubChem CID11203144
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC NameN-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)Nc5ccc(C)cc5F)cc4)cc3[nH]2)c1
InChIInChI=1S/C27H24FN5O3S/c1-17-3-9-24(23(28)13-17)33-37(34,35)22-7-4-18(5-8-22)19-14-25-27(30-16-19)32-26(31-25)10-6-20-15-21(36-2)11-12-29-20/h3-5,7-9,11-16,33H,6,10H2,1-2H3,(H,30,31,32)
InChIKeyWMQRDRBTAVIEFL-UHFFFAOYSA-N
XLogP5.06
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide (CID 11203144) is N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide is COc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)Nc5ccc(C)cc5F)cc4)cc3[nH]2)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide?
The InChIKey is WMQRDRBTAVIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-17-3-9-24(23(28)13-17)33-37(34,35)22-7-4-18(5-8-22)19-14-25-27(30-16-19)32-26(31-25)10-6-20-15-21(36-2)11-12-29-20/h3-5,7-9,11-16,33H,6,10H2,1-2H3,(H,30,31,32).
What are the key properties of N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide?
N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide has a molecular weight of 517.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzenesulfonamide is sourced from PubChem (CID 11203144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).