2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine

C26H31FN4 — CID 135322611

IUPAC2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine
SMILESCc1ccc(CN2[C@@H](C)CC(CCc3ccc(F)cn3)(c3ccccn3)C[C@@H]2C)cn1
InChIInChI=1S/C26H31FN4/c1-19-7-8-22(16-29-19)18-31-20(2)14-26(15-21(31)3,25-6-4-5-13-28-25)12-11-24-10-9-23(27)17-30-24/h4-10,13,16-17,20-21H,11-12,14-15,18H2,1-3H3/t20-,21-/m0/s1
InChIKeyLLIWZGAKYHNKGI-SFTDATJTSA-N
MW418.56 g/mol
LogP5.26
Rot. Bonds6

About 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine

2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine (PubChem CID 135322611) has the molecular formula C26H31FN4 and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine.

Molecular Properties

Compound Name2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine
PubChem CID135322611
Molecular FormulaC26H31FN4
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine
SMILESCc1ccc(CN2[C@@H](C)CC(CCc3ccc(F)cn3)(c3ccccn3)C[C@@H]2C)cn1
InChIInChI=1S/C26H31FN4/c1-19-7-8-22(16-29-19)18-31-20(2)14-26(15-21(31)3,25-6-4-5-13-28-25)12-11-24-10-9-23(27)17-30-24/h4-10,13,16-17,20-21H,11-12,14-15,18H2,1-3H3/t20-,21-/m0/s1
InChIKeyLLIWZGAKYHNKGI-SFTDATJTSA-N
XLogP5.26
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine?
The IUPAC name of 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine (CID 135322611) is 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine.
What is the SMILES notation for 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine?
The canonical SMILES for 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine is Cc1ccc(CN2[C@@H](C)CC(CCc3ccc(F)cn3)(c3ccccn3)C[C@@H]2C)cn1.
What is the InChIKey of 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine?
The InChIKey is LLIWZGAKYHNKGI-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31FN4/c1-19-7-8-22(16-29-19)18-31-20(2)14-26(15-21(31)3,25-6-4-5-13-28-25)12-11-24-10-9-23(27)17-30-24/h4-10,13,16-17,20-21H,11-12,14-15,18H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine?
2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine has a molecular weight of 418.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6S)-2,6-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperidin-4-yl]ethyl]-5-fluoropyridine is sourced from PubChem (CID 135322611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).