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

C26H33ClFN3O2 — CID 149476371

IUPAC2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone
SMILESC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1C
InChIInChI=1S/C26H33ClFN3O2/c1-17-3-4-20(16-31(17)2)26(32)13-21-12-22(23(27)15-29-21)19-5-6-24(28)25(11-19)30-14-18-7-9-33-10-8-18/h5-6,11-12,15,17-18,20,30H,3-4,7-10,13-14,16H2,1-2H3/t17-,20-/m0/s1
InChIKeyZCJHQHHPELZGCY-PXNSSMCTSA-N
MW474.02 g/mol
LogP5.22
Rot. Bonds7

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

2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone (PubChem CID 149476371) 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)-1,6-dimethylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone
PubChem CID149476371
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)-1,6-dimethylpiperidin-3-yl]ethanone
SMILESC[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1C
InChIInChI=1S/C26H33ClFN3O2/c1-17-3-4-20(16-31(17)2)26(32)13-21-12-22(23(27)15-29-21)19-5-6-24(28)25(11-19)30-14-18-7-9-33-10-8-18/h5-6,11-12,15,17-18,20,30H,3-4,7-10,13-14,16H2,1-2H3/t17-,20-/m0/s1
InChIKeyZCJHQHHPELZGCY-PXNSSMCTSA-N
XLogP5.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
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)-1,6-dimethylpiperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone (CID 149476371) is 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-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)-1,6-dimethylpiperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone is C[C@H]1CC[C@H](C(=O)Cc2cc(-c3ccc(F)c(NCC4CCOCC4)c3)c(Cl)cn2)CN1C.
What is the InChIKey of 2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone?
The InChIKey is ZCJHQHHPELZGCY-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H33ClFN3O2/c1-17-3-4-20(16-31(17)2)26(32)13-21-12-22(23(27)15-29-21)19-5-6-24(28)25(11-19)30-14-18-7-9-33-10-8-18/h5-6,11-12,15,17-18,20,30H,3-4,7-10,13-14,16H2,1-2H3/t17-,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)-1,6-dimethylpiperidin-3-yl]ethanone?
2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-1,6-dimethylpiperidin-3-yl]ethanone has a molecular weight of 474.02 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 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)-1,6-dimethylpiperidin-3-yl]ethanone is sourced from PubChem (CID 149476371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).