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

C27H28ClF3N6O3S — CID 169448234

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

N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169448234) has the molecular formula C27H28ClF3N6O3S and a molecular weight of 609.07 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 169448234
• Molecular Formula: C27H28ClF3N6O3S
• Molecular Weight: 609.07 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c(-c2ccc(Cl)c(O)c2)n1
• InChI: InChI=1S/C27H28ClF3N6O3S/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)
• InChIKey: HVFCXPFOKVMTHQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(4-chloro-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-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 169448234) is N-[3-[[4-[1-tert-butyl-3-(4-chloro-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-chloro-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-chloro-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(Cl)c(O)c2)n1.

What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is HVFCXPFOKVMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S/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-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[3-[[4-[1-tert-butyl-3-(4-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 609.07 g/mol, XLogP of 5.92, 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-chloro-3-hydroxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).