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

C27H28F3N5O2S — CID 167993817

IUPACN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H28F3N5O2S/c1-26(2,3)35-18-23(25(34-35)19-7-5-4-6-8-19)20-13-14-31-24(17-20)32-15-16-33-38(36,37)22-11-9-21(10-12-22)27(28,29)30/h4-14,17-18,33H,15-16H2,1-3H3,(H,31,32)
InChIKeyKZGIQMMSWQHYOV-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.78
Rot. Bonds8

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

N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 167993817) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID167993817
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC NameN-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H28F3N5O2S/c1-26(2,3)35-18-23(25(34-35)19-7-5-4-6-8-19)20-13-14-31-24(17-20)32-15-16-33-38(36,37)22-11-9-21(10-12-22)27(28,29)30/h4-14,17-18,33H,15-16H2,1-3H3,(H,31,32)
InChIKeyKZGIQMMSWQHYOV-UHFFFAOYSA-N
XLogP5.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Gsk8612
CID 137553174
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
2,6-Dichloro-4-(6-Piperazin-1-Ylpyridin-3-Yl)-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 54669607
US9156811, Ddd86475
CID 58561246
N-(2-pyridin-2-ylpyrazol-3-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 76685194
Arylpyrazole, 25
CID 44143425
4-[[4-[5,5-Dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
CID 145988090
6-(4-Tert-butylphenyl)sulfonyl-7-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707362
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
5-Methanesulfonyl-2-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 9947370
2-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 9968215
2-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 10270065

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 167993817) is N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KZGIQMMSWQHYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-26(2,3)35-18-23(25(34-35)19-7-5-4-6-8-19)20-13-14-31-24(17-20)32-15-16-33-38(36,37)22-11-9-21(10-12-22)27(28,29)30/h4-14,17-18,33H,15-16H2,1-3H3,(H,31,32).
What are the key properties of N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 543.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1-tert-butyl-3-phenylpyrazol-4-yl)-2-pyridinyl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 167993817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).