N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide

C27H29F2N5O2S — CID 167993820

IUPACN-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H29F2N5O2S/c1-27(2,3)34-18-24(26(33-34)20-7-4-8-21(28)15-20)19-11-14-31-25(16-19)30-12-6-13-32-37(35,36)23-10-5-9-22(29)17-23/h4-5,7-11,14-18,32H,6,12-13H2,1-3H3,(H,30,31)
InChIKeyTWDIMXWPJYLILK-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.43
Rot. Bonds9

About N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide

N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide (PubChem CID 167993820) has the molecular formula C27H29F2N5O2S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
PubChem CID167993820
Molecular FormulaC27H29F2N5O2S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC NameN-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H29F2N5O2S/c1-27(2,3)34-18-24(26(33-34)20-7-4-8-21(28)15-20)19-11-14-31-25(16-19)30-12-6-13-32-37(35,36)23-10-5-9-22(29)17-23/h4-5,7-11,14-18,32H,6,12-13H2,1-3H3,(H,30,31)
InChIKeyTWDIMXWPJYLILK-UHFFFAOYSA-N
XLogP5.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide (CID 167993820) is N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide is CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)c2)c(-c2cccc(F)c2)n1.
What is the InChIKey of N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
The InChIKey is TWDIMXWPJYLILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2S/c1-27(2,3)34-18-24(26(33-34)20-7-4-8-21(28)15-20)19-11-14-31-25(16-19)30-12-6-13-32-37(35,36)23-10-5-9-22(29)17-23/h4-5,7-11,14-18,32H,6,12-13H2,1-3H3,(H,30,31).
What are the key properties of N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide?
N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-tert-butyl-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]amino]propyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 167993820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).