N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

C27H28F4N6O3S — CID 169451222

IUPACN-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c(-c2ccc(F)c(O)c2)n1
InChIInChI=1S/C27H28F4N6O3S/c1-26(2,3)37-16-20(24(36-37)17-5-10-21(28)23(38)15-17)22-11-14-33-25(35-22)32-12-4-13-34-41(39,40)19-8-6-18(7-9-19)27(29,30)31/h5-11,14-16,34,38H,4,12-13H2,1-3H3,(H,32,33,35)
InChIKeyYTVRNKYGYGMQGV-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.41
Rot. Bonds9

About N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169451222) has the molecular formula C27H28F4N6O3S and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID169451222
Molecular FormulaC27H28F4N6O3S
Molecular Weight592.62 g/mol
Exact Mass592.19
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c(-c2ccc(F)c(O)c2)n1
InChIInChI=1S/C27H28F4N6O3S/c1-26(2,3)37-16-20(24(36-37)17-5-10-21(28)23(38)15-17)22-11-14-33-25(35-22)32-12-4-13-34-41(39,40)19-8-6-18(7-9-19)27(29,30)31/h5-11,14-16,34,38H,4,12-13H2,1-3H3,(H,32,33,35)
InChIKeyYTVRNKYGYGMQGV-UHFFFAOYSA-N
XLogP5.41
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 169451222) is N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c(-c2ccc(F)c(O)c2)n1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YTVRNKYGYGMQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3S/c1-26(2,3)37-16-20(24(36-37)17-5-10-21(28)23(38)15-17)22-11-14-33-25(35-22)32-12-4-13-34-41(39,40)19-8-6-18(7-9-19)27(29,30)31/h5-11,14-16,34,38H,4,12-13H2,1-3H3,(H,32,33,35).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 592.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(4-fluoro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169451222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).