N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide

C30H26F3N5O3S — CID 155810179

IUPACN-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C30H26F3N5O3S/c1-41-25-9-5-6-22(18-25)29-27(20-38(37-29)24-7-3-2-4-8-24)21-14-15-34-28(19-21)35-16-17-36-42(39,40)26-12-10-23(11-13-26)30(31,32)33/h2-15,18-20,36H,16-17H2,1H3,(H,34,35)
InChIKeyRDPBWONLHIKQFR-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.02
Rot. Bonds10

About N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 155810179) has the molecular formula C30H26F3N5O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID155810179
Molecular FormulaC30H26F3N5O3S
Molecular Weight593.63 g/mol
Exact Mass593.17
IUPAC NameN-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C30H26F3N5O3S/c1-41-25-9-5-6-22(18-25)29-27(20-38(37-29)24-7-3-2-4-8-24)21-14-15-34-28(19-21)35-16-17-36-42(39,40)26-12-10-23(11-13-26)30(31,32)33/h2-15,18-20,36H,16-17H2,1H3,(H,34,35)
InChIKeyRDPBWONLHIKQFR-UHFFFAOYSA-N
XLogP6.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.02
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
4-bromo-N-[2-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]benzenesulfonamide
CID 155816399
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]benzamide
CID 155810123
4-bromo-N-[3-[[4-(1,3-diphenylpyrazol-4-yl)-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 155806992
3-methoxy-N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155807269
N-[3-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 166593688
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 138607208
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 162668555
N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162659738
[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone
CID 171920716
N-[3-[[4-[1-ethyl-3-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-fluorobenzenesulfonamide
CID 172676433

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 155810179) is N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RDPBWONLHIKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3S/c1-41-25-9-5-6-22(18-25)29-27(20-38(37-29)24-7-3-2-4-8-24)21-14-15-34-28(19-21)35-16-17-36-42(39,40)26-12-10-23(11-13-26)30(31,32)33/h2-15,18-20,36H,16-17H2,1H3,(H,34,35).
What are the key properties of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 593.63 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155810179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).