2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone

C26H33ClFN3O2 — CID 158588635

IUPAC2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone
SMILESCC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1
InChIInChI=1S/C26H33ClFN3O2/c1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17/h4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3/t19-,20-/m0/s1
InChIKeyQZWDJADYVVKYAG-PMACEKPBSA-N
MW474.02 g/mol
LogP5.27
Rot. Bonds8

About 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone

2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone (PubChem CID 158588635) has the molecular formula C26H33ClFN3O2 and a molecular weight of 474.02 g/mol. Its IUPAC name is 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone
PubChem CID158588635
Molecular FormulaC26H33ClFN3O2
Molecular Weight474.02 g/mol
Exact Mass473.22
IUPAC Name2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone
SMILESCC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1
InChIInChI=1S/C26H33ClFN3O2/c1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17/h4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3/t19-,20-/m0/s1
InChIKeyQZWDJADYVVKYAG-PMACEKPBSA-N
XLogP5.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone (CID 158588635) is 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone is CC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1.
What is the InChIKey of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone?
The InChIKey is QZWDJADYVVKYAG-PMACEKPBSA-N. The full InChI is InChI=1S/C26H33ClFN3O2/c1-2-20-5-3-19(15-29-20)26(32)13-21-12-22(23(27)16-30-21)18-4-6-24(28)25(11-18)31-14-17-7-9-33-10-8-17/h4,6,11-12,16-17,19-20,29,31H,2-3,5,7-10,13-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone?
2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone has a molecular weight of 474.02 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone is sourced from PubChem (CID 158588635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).