N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

C28H22F3N5O4S2 — CID 176575375

IUPACN-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
SMILESCOc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(-c4ncccc4F)s3)c(C)c2)c1O
InChIInChI=1S/C28H22F3N5O4S2/c1-15-11-18(33-13-17-5-3-7-22(40-2)25(17)37)14-34-27(15)42(38,39)36-28-35-23(16-8-9-19(29)21(31)12-16)26(41-28)24-20(30)6-4-10-32-24/h3-12,14,33,37H,13H2,1-2H3,(H,35,36)
InChIKeyZZHUFGZDEOLBJU-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.12
Rot. Bonds9

About N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide

N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (PubChem CID 176575375) has the molecular formula C28H22F3N5O4S2 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
PubChem CID176575375
Molecular FormulaC28H22F3N5O4S2
Molecular Weight613.64 g/mol
Exact Mass613.11
IUPAC NameN-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
SMILESCOc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(-c4ncccc4F)s3)c(C)c2)c1O
InChIInChI=1S/C28H22F3N5O4S2/c1-15-11-18(33-13-17-5-3-7-22(40-2)25(17)37)14-34-27(15)42(38,39)36-28-35-23(16-8-9-19(29)21(31)12-16)26(41-28)24-20(30)6-4-10-32-24/h3-12,14,33,37H,13H2,1-2H3,(H,35,36)
InChIKeyZZHUFGZDEOLBJU-UHFFFAOYSA-N
XLogP6.12
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Analyze N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575385
N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575399
N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 176575423
N-[5-(azetidin-3-yl)-4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(5-fluoro-2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575471
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide
CID 168960301
4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione
CID 176575550
N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 168960335
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate
CID 176575431
5-bromo-4-(3,4-difluorophenyl)-1,3-thiazol-2-amine;5-[(2,3-dihydroxyphenyl)methylamino]-3-methylpyridine-2-sulfinate;ethane
CID 176575546
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide
CID 166118756
N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 166118758
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide (CID 176575375) is N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is COc1cccc(CNc2cnc(S(=O)(=O)Nc3nc(-c4ccc(F)c(F)c4)c(-c4ncccc4F)s3)c(C)c2)c1O.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
The InChIKey is ZZHUFGZDEOLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4S2/c1-15-11-18(33-13-17-5-3-7-22(40-2)25(17)37)14-34-27(15)42(38,39)36-28-35-23(16-8-9-19(29)21(31)12-16)26(41-28)24-20(30)6-4-10-32-24/h3-12,14,33,37H,13H2,1-2H3,(H,35,36).
What are the key properties of N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide?
N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide has a molecular weight of 613.64 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 176575375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).