[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate

C17H16ClFN6O5S — CID 166129571

IUPAC[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C17H16ClFN6O5S/c1-9(12-4-10(19)5-20-14(12)18)29-17(26)24-16-13(8-23-25(16)2)15-21-6-11(7-22-15)30-31(3,27)28/h4-9H,1-3H3,(H,24,26)/t9-/m1/s1
InChIKeyIVQZQXKMHVBQIG-SECBINFHSA-N
MW470.87 g/mol
LogP2.71
Rot. Bonds6

About [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate

[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate (PubChem CID 166129571) has the molecular formula C17H16ClFN6O5S and a molecular weight of 470.87 g/mol. Its IUPAC name is [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate
PubChem CID166129571
Molecular FormulaC17H16ClFN6O5S
Molecular Weight470.87 g/mol
Exact Mass470.06
IUPAC Name[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C17H16ClFN6O5S/c1-9(12-4-10(19)5-20-14(12)18)29-17(26)24-16-13(8-23-25(16)2)15-21-6-11(7-22-15)30-31(3,27)28/h4-9H,1-3H3,(H,24,26)/t9-/m1/s1
InChIKeyIVQZQXKMHVBQIG-SECBINFHSA-N
XLogP2.71
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate?
The IUPAC name of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate (CID 166129571) is [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate.
What is the SMILES notation for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate?
The canonical SMILES for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate is C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate?
The InChIKey is IVQZQXKMHVBQIG-SECBINFHSA-N. The full InChI is InChI=1S/C17H16ClFN6O5S/c1-9(12-4-10(19)5-20-14(12)18)29-17(26)24-16-13(8-23-25(16)2)15-21-6-11(7-22-15)30-31(3,27)28/h4-9H,1-3H3,(H,24,26)/t9-/m1/s1.
What are the key properties of [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate?
[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate has a molecular weight of 470.87 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate is sourced from PubChem (CID 166129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).