2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide

C22H21F4N7O2S — CID 21081060

IUPAC2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
SMILESCn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCNS(=O)(=O)c4ccccc4F)n3)cc21
InChIInChI=1S/C22H21F4N7O2S/c1-33-18-11-15(8-7-14(18)12-29-33)31-21-28-13-16(22(24,25)26)20(32-21)27-9-4-10-30-36(34,35)19-6-3-2-5-17(19)23/h2-3,5-8,11-13,30H,4,9-10H2,1H3,(H2,27,28,31,32)
InChIKeyXLLLPCLGYGHNJA-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.05
Rot. Bonds9

About 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide

2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide (PubChem CID 21081060) has the molecular formula C22H21F4N7O2S and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
PubChem CID21081060
Molecular FormulaC22H21F4N7O2S
Molecular Weight523.52 g/mol
Exact Mass523.14
IUPAC Name2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
SMILESCn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCNS(=O)(=O)c4ccccc4F)n3)cc21
InChIInChI=1S/C22H21F4N7O2S/c1-33-18-11-15(8-7-14(18)12-29-33)31-21-28-13-16(22(24,25)26)20(32-21)27-9-4-10-30-36(34,35)19-6-3-2-5-17(19)23/h2-3,5-8,11-13,30H,4,9-10H2,1H3,(H2,27,28,31,32)
InChIKeyXLLLPCLGYGHNJA-UHFFFAOYSA-N
XLogP4.05
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.05
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 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide (CID 21081060) is 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide is Cn1ncc2ccc(Nc3ncc(C(F)(F)F)c(NCCCNS(=O)(=O)c4ccccc4F)n3)cc21.
What is the InChIKey of 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide?
The InChIKey is XLLLPCLGYGHNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2S/c1-33-18-11-15(8-7-14(18)12-29-33)31-21-28-13-16(22(24,25)26)20(32-21)27-9-4-10-30-36(34,35)19-6-3-2-5-17(19)23/h2-3,5-8,11-13,30H,4,9-10H2,1H3,(H2,27,28,31,32).
What are the key properties of 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide?
2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide has a molecular weight of 523.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 21081060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).