N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide

C24H35F2N7O2S — CID 123649353

IUPACN-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCN(C(C)C)CC4)c3)NN2)c1F
InChIInChI=1S/C24H35F2N7O2S/c1-16(2)15-36(34,35)29-21-6-5-20(25)24(23(21)26)33-14-22(28-30-33)18-11-19(13-27-12-18)32-9-7-31(8-10-32)17(3)4/h5-6,11-13,16-17,22,28-30H,7-10,14-15H2,1-4H3
InChIKeyWFUVJMDFIZPVGM-UHFFFAOYSA-N
MW523.65 g/mol
LogP2.86
Rot. Bonds8

About N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide

N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 123649353) has the molecular formula C24H35F2N7O2S and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide
PubChem CID123649353
Molecular FormulaC24H35F2N7O2S
Molecular Weight523.65 g/mol
Exact Mass523.25
IUPAC NameN-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCN(C(C)C)CC4)c3)NN2)c1F
InChIInChI=1S/C24H35F2N7O2S/c1-16(2)15-36(34,35)29-21-6-5-20(25)24(23(21)26)33-14-22(28-30-33)18-11-19(13-27-12-18)32-9-7-31(8-10-32)17(3)4/h5-6,11-13,16-17,22,28-30H,7-10,14-15H2,1-4H3
InChIKeyWFUVJMDFIZPVGM-UHFFFAOYSA-N
XLogP2.86
TPSA92.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide (CID 123649353) is N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCN(C(C)C)CC4)c3)NN2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is WFUVJMDFIZPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N7O2S/c1-16(2)15-36(34,35)29-21-6-5-20(25)24(23(21)26)33-14-22(28-30-33)18-11-19(13-27-12-18)32-9-7-31(8-10-32)17(3)4/h5-6,11-13,16-17,22,28-30H,7-10,14-15H2,1-4H3.
What are the key properties of N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide?
N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 523.65 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 123649353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).