[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate

C18H16F3N5O5S — CID 166129699

IUPAC[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H16F3N5O5S/c1-9(12-4-10(19)6-23-16(12)21)30-18(27)25-17-13(8-24-26(17)2)15-14(20)5-11(7-22-15)31-32(3,28)29/h4-9H,1-3H3,(H,25,27)/t9-/m1/s1
InChIKeyKSXFTJACUXUEDJ-SECBINFHSA-N
MW471.42 g/mol
LogP2.94
Rot. Bonds6

About [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate

[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate (PubChem CID 166129699) has the molecular formula C18H16F3N5O5S and a molecular weight of 471.42 g/mol. Its IUPAC name is [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
PubChem CID166129699
Molecular FormulaC18H16F3N5O5S
Molecular Weight471.42 g/mol
Exact Mass471.08
IUPAC Name[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C18H16F3N5O5S/c1-9(12-4-10(19)6-23-16(12)21)30-18(27)25-17-13(8-24-26(17)2)15-14(20)5-11(7-22-15)31-32(3,28)29/h4-9H,1-3H3,(H,25,27)/t9-/m1/s1
InChIKeyKSXFTJACUXUEDJ-SECBINFHSA-N
XLogP2.94
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The IUPAC name of [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate (CID 166129699) is [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate.
What is the SMILES notation for [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The canonical SMILES for [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate is C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The InChIKey is KSXFTJACUXUEDJ-SECBINFHSA-N. The full InChI is InChI=1S/C18H16F3N5O5S/c1-9(12-4-10(19)6-23-16(12)21)30-18(27)25-17-13(8-24-26(17)2)15-14(20)5-11(7-22-15)31-32(3,28)29/h4-9H,1-3H3,(H,25,27)/t9-/m1/s1.
What are the key properties of [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate has a molecular weight of 471.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate is sourced from PubChem (CID 166129699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).