N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide

C17H22FN3O4 — CID 90003050

IUPACN-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(CC#Cc2ccc(F)nc2)C(CO)C(O)C1O
InChIInChI=1S/C17H22FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h5-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23)
InChIKeyUDCGHBMSFSXGTE-UHFFFAOYSA-N
MW351.38 g/mol
LogP-1.13
Rot. Bonds4

About N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide

N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide (PubChem CID 90003050) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
PubChem CID90003050
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC NameN-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(CC#Cc2ccc(F)nc2)C(CO)C(O)C1O
InChIInChI=1S/C17H22FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h5-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23)
InChIKeyUDCGHBMSFSXGTE-UHFFFAOYSA-N
XLogP-1.13
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide (CID 90003050) is N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide is CCC(=O)NC1CN(CC#Cc2ccc(F)nc2)C(CO)C(O)C1O.
What is the InChIKey of N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
The InChIKey is UDCGHBMSFSXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-15(23)20-12-9-21(13(10-22)17(25)16(12)24)7-3-4-11-5-6-14(18)19-8-11/h5-6,8,12-13,16-17,22,24-25H,2,7,9-10H2,1H3,(H,20,23).
What are the key properties of N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide?
N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide has a molecular weight of 351.38 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-fluoro-3-pyridinyl)prop-2-ynyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 90003050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).