2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid

C17H25F2N3O5S — CID 91369034

IUPAC2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(CCS(=O)(=O)O)n1
InChIInChI=1S/C17H25F2N3O5S/c1-16(2,3)27-15(23)21-14-11-13(22-7-5-17(18,19)6-8-22)10-12(20-14)4-9-28(24,25)26/h10-11H,4-9H2,1-3H3,(H,20,21,23)(H,24,25,26)
InChIKeyFUPPHXCSWHWDCO-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid

2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid (PubChem CID 91369034) has the molecular formula C17H25F2N3O5S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid
PubChem CID91369034
Molecular FormulaC17H25F2N3O5S
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Name2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(CCS(=O)(=O)O)n1
InChIInChI=1S/C17H25F2N3O5S/c1-16(2,3)27-15(23)21-14-11-13(22-7-5-17(18,19)6-8-22)10-12(20-14)4-9-28(24,25)26/h10-11H,4-9H2,1-3H3,(H,20,21,23)(H,24,25,26)
InChIKeyFUPPHXCSWHWDCO-UHFFFAOYSA-N
XLogP3.09
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid?
The IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid (CID 91369034) is 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid is CC(C)(C)OC(=O)Nc1cc(N2CCC(F)(F)CC2)cc(CCS(=O)(=O)O)n1.
What is the InChIKey of 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid?
The InChIKey is FUPPHXCSWHWDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O5S/c1-16(2,3)27-15(23)21-14-11-13(22-7-5-17(18,19)6-8-22)10-12(20-14)4-9-28(24,25)26/h10-11H,4-9H2,1-3H3,(H,20,21,23)(H,24,25,26).
What are the key properties of 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid?
2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid has a molecular weight of 421.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoropiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 91369034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).