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

C18H17ClFN5O5S — CID 166129661

IUPAC[6-[5-[[(1R)-1-(2-chloro-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)c1cccnc1Cl
InChIInChI=1S/C18H17ClFN5O5S/c1-10(12-5-4-6-21-16(12)19)29-18(26)24-17-13(9-23-25(17)2)15-14(20)7-11(8-22-15)30-31(3,27)28/h4-10H,1-3H3,(H,24,26)/t10-/m1/s1
InChIKeyGWZPIZXLCANRTI-SNVBAGLBSA-N
MW469.88 g/mol
LogP3.32
Rot. Bonds6

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

[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate (PubChem CID 166129661) has the molecular formula C18H17ClFN5O5S and a molecular weight of 469.88 g/mol. Its IUPAC name is [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
PubChem CID166129661
Molecular FormulaC18H17ClFN5O5S
Molecular Weight469.88 g/mol
Exact Mass469.06
IUPAC Name[6-[5-[[(1R)-1-(2-chloro-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)c1cccnc1Cl
InChIInChI=1S/C18H17ClFN5O5S/c1-10(12-5-4-6-21-16(12)19)29-18(26)24-17-13(9-23-25(17)2)15-14(20)7-11(8-22-15)30-31(3,27)28/h4-10H,1-3H3,(H,24,26)/t10-/m1/s1
InChIKeyGWZPIZXLCANRTI-SNVBAGLBSA-N
XLogP3.32
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 53.32
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'}

Analyze [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The IUPAC name of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate (CID 166129661) is [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate.
What is the SMILES notation for [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The canonical SMILES for [6-[5-[[(1R)-1-(2-chloro-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)c1cccnc1Cl.
What is the InChIKey of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
The InChIKey is GWZPIZXLCANRTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClFN5O5S/c1-10(12-5-4-6-21-16(12)19)29-18(26)24-17-13(9-23-25(17)2)15-14(20)7-11(8-22-15)30-31(3,27)28/h4-10H,1-3H3,(H,24,26)/t10-/m1/s1.
What are the key properties of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate?
[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate has a molecular weight of 469.88 g/mol, XLogP of 3.32, 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-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate is sourced from PubChem (CID 166129661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).