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

C28H30F3N5O3S — CID 166593591

IUPACN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H30F3N5O3S/c1-27(2,3)36-18-24(26(35-36)20-6-5-7-22(16-20)39-4)19-12-13-32-25(17-19)33-14-15-34-40(37,38)23-10-8-21(9-11-23)28(29,30)31/h5-13,16-18,34H,14-15H2,1-4H3,(H,32,33)
InChIKeyMHFXQKWECXEJKF-UHFFFAOYSA-N
MW573.64 g/mol
LogP5.78
Rot. Bonds9

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

N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 166593591) has the molecular formula C28H30F3N5O3S and a molecular weight of 573.64 g/mol. Its IUPAC name is N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID166593591
Molecular FormulaC28H30F3N5O3S
Molecular Weight573.64 g/mol
Exact Mass573.20
IUPAC NameN-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H30F3N5O3S/c1-27(2,3)36-18-24(26(35-36)20-6-5-7-22(16-20)39-4)19-12-13-32-25(17-19)33-14-15-34-40(37,38)23-10-8-21(9-11-23)28(29,30)31/h5-13,16-18,34H,14-15H2,1-4H3,(H,32,33)
InChIKeyMHFXQKWECXEJKF-UHFFFAOYSA-N
XLogP5.78
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 55.78
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

US10239869, Example 2
CID 126650125
US10239869, Example 4
CID 126668685
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155518443
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155536553
4-((3-(4-(Trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzene-sulfonamide
CID 25103806
3-cyano-4-[3-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-N-(5-fluoropyridin-2-yl)benzenesulfonamide
CID 71717992
3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719223
US10239869, Example 6
CID 126668688
US10239869, Example 16
CID 126668795
US10239869, Example 10
CID 126668879
US10239869, Example 12
CID 126668881
N-(2-{4-[1-(mesitylsulfonyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-N-methyl-2-pyridinamine
CID 1481484

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 166593591) is N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2nn(C(C)(C)C)cc2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MHFXQKWECXEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3S/c1-27(2,3)36-18-24(26(35-36)20-6-5-7-22(16-20)39-4)19-12-13-32-25(17-19)33-14-15-34-40(37,38)23-10-8-21(9-11-23)28(29,30)31/h5-13,16-18,34H,14-15H2,1-4H3,(H,32,33).
What are the key properties of N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 573.64 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166593591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).