N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

C24H30FN5O2S — CID 118173528

IUPACN-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cnn(Cc4cccc(F)n4)c3)CC2)c1
InChIInChI=1S/C24H30FN5O2S/c1-18(2)33(31,32)28-22-6-3-5-21(13-22)20-9-11-29(12-10-20)15-19-14-26-30(16-19)17-23-7-4-8-24(25)27-23/h3-8,13-14,16,18,20,28H,9-12,15,17H2,1-2H3
InChIKeyKNUUDVILFVLWNX-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.00
Rot. Bonds8

About N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (PubChem CID 118173528) has the molecular formula C24H30FN5O2S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
PubChem CID118173528
Molecular FormulaC24H30FN5O2S
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC NameN-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cnn(Cc4cccc(F)n4)c3)CC2)c1
InChIInChI=1S/C24H30FN5O2S/c1-18(2)33(31,32)28-22-6-3-5-21(13-22)20-9-11-29(12-10-20)15-19-14-26-30(16-19)17-23-7-4-8-24(25)27-23/h3-8,13-14,16,18,20,28H,9-12,15,17H2,1-2H3
InChIKeyKNUUDVILFVLWNX-UHFFFAOYSA-N
XLogP4.00
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (CID 118173528) is N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cnn(Cc4cccc(F)n4)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The InChIKey is KNUUDVILFVLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2S/c1-18(2)33(31,32)28-22-6-3-5-21(13-22)20-9-11-29(12-10-20)15-19-14-26-30(16-19)17-23-7-4-8-24(25)27-23/h3-8,13-14,16,18,20,28H,9-12,15,17H2,1-2H3.
What are the key properties of N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide has a molecular weight of 471.60 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 118173528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).