2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine

C26H38F2N2O3 — CID 139545718

IUPAC2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine
SMILESCC(C)[C@H](C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C26H38F2N2O3/c1-18(2)19(3)31-23-16-24(17-23)32-22-9-13-30(14-10-22)21-8-12-29-20(15-21)7-11-26(27,28)33-25(4,5)6/h8,12,15,18-19,22-24H,9-10,13-14,16-17H2,1-6H3/t19-,23?,24?/m0/s1
InChIKeyJPICZIQWKUQGIZ-HLJPNSHOSA-N
MW464.60 g/mol
LogP5.42
Rot. Bonds7

About 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine

2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine (PubChem CID 139545718) has the molecular formula C26H38F2N2O3 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine
PubChem CID139545718
Molecular FormulaC26H38F2N2O3
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine
SMILESCC(C)[C@H](C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C26H38F2N2O3/c1-18(2)19(3)31-23-16-24(17-23)32-22-9-13-30(14-10-22)21-8-12-29-20(15-21)7-11-26(27,28)33-25(4,5)6/h8,12,15,18-19,22-24H,9-10,13-14,16-17H2,1-6H3/t19-,23?,24?/m0/s1
InChIKeyJPICZIQWKUQGIZ-HLJPNSHOSA-N
XLogP5.42
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine?
The IUPAC name of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine (CID 139545718) is 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine.
What is the SMILES notation for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine?
The canonical SMILES for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine is CC(C)[C@H](C)OC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)(C)C)c3)CC2)C1.
What is the InChIKey of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine?
The InChIKey is JPICZIQWKUQGIZ-HLJPNSHOSA-N. The full InChI is InChI=1S/C26H38F2N2O3/c1-18(2)19(3)31-23-16-24(17-23)32-22-9-13-30(14-10-22)21-8-12-29-20(15-21)7-11-26(27,28)33-25(4,5)6/h8,12,15,18-19,22-24H,9-10,13-14,16-17H2,1-6H3/t19-,23?,24?/m0/s1.
What are the key properties of 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine?
2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine has a molecular weight of 464.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine is sourced from PubChem (CID 139545718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).