N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide

C28H32FN5O3S — CID 166593688

IUPACN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C28H32FN5O3S/c1-28(2,3)34-19-25(27(33-34)21-8-5-10-23(16-21)37-4)20-12-15-31-26(17-20)30-13-7-14-32-38(35,36)24-11-6-9-22(29)18-24/h5-6,8-12,15-19,32H,7,13-14H2,1-4H3,(H,30,31)
InChIKeyWSPKHPZSJSOMFJ-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.30
Rot. Bonds10

About N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide

N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide (PubChem CID 166593688) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
PubChem CID166593688
Molecular FormulaC28H32FN5O3S
Molecular Weight537.66 g/mol
Exact Mass537.22
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C28H32FN5O3S/c1-28(2,3)34-19-25(27(33-34)21-8-5-10-23(16-21)37-4)20-12-15-31-26(17-20)30-13-7-14-32-38(35,36)24-11-6-9-22(29)18-24/h5-6,8-12,15-19,32H,7,13-14H2,1-4H3,(H,30,31)
InChIKeyWSPKHPZSJSOMFJ-UHFFFAOYSA-N
XLogP5.30
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]naphthalene-1-sulfonamide
CID 155813390
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155810179
N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
CID 172676433
3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162646281
N'-[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]ethane-1,2-diamine
CID 156587764
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162668555
3-methoxy-N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155807269
4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 155806992
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]benzamide
CID 155810123
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
3-methoxy-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 81259985
N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 169448234

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide (CID 166593688) is N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide is COc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The InChIKey is WSPKHPZSJSOMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-28(2,3)34-19-25(27(33-34)21-8-5-10-23(16-21)37-4)20-12-15-31-26(17-20)30-13-7-14-32-38(35,36)24-11-6-9-22(29)18-24/h5-6,8-12,15-19,32H,7,13-14H2,1-4H3,(H,30,31).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 166593688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).