2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate

C21H20FN5O3S — CID 86616631

IUPAC2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnc(CCOS(C)(=O)=O)[nH]3)c2)n1
InChIInChI=1S/C21H20FN5O3S/c1-13-4-3-5-18(25-13)21-16(11-24-27-21)14-6-7-17(22)15(10-14)19-12-23-20(26-19)8-9-30-31(2,28)29/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySLKDXEAGNXSYIZ-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.50
Rot. Bonds7

About 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate

2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate (PubChem CID 86616631) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate
PubChem CID86616631
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnc(CCOS(C)(=O)=O)[nH]3)c2)n1
InChIInChI=1S/C21H20FN5O3S/c1-13-4-3-5-18(25-13)21-16(11-24-27-21)14-6-7-17(22)15(10-14)19-12-23-20(26-19)8-9-30-31(2,28)29/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySLKDXEAGNXSYIZ-UHFFFAOYSA-N
XLogP3.50
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate (CID 86616631) is 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate is Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnc(CCOS(C)(=O)=O)[nH]3)c2)n1.
What is the InChIKey of 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate?
The InChIKey is SLKDXEAGNXSYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-13-4-3-5-18(25-13)21-16(11-24-27-21)14-6-7-17(22)15(10-14)19-12-23-20(26-19)8-9-30-31(2,28)29/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate?
2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate has a molecular weight of 441.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-1H-imidazol-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 86616631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).