2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone

C23H24FN5O2 — CID 147964100

IUPAC2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3cccnc3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H24FN5O2/c1-14-12-29(13-18(25)23(14)31)20-6-8-27-11-16(20)9-21(30)19-5-4-17(24)22(28-19)15-3-2-7-26-10-15/h2-8,10-11,14,18,23,31H,9,12-13,25H2,1H3/t14-,18+,23+/m0/s1
InChIKeyIQAYZWCUDMOJPF-FPULEUEGSA-N
MW421.48 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone (PubChem CID 147964100) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone
PubChem CID147964100
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3cccnc3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H24FN5O2/c1-14-12-29(13-18(25)23(14)31)20-6-8-27-11-16(20)9-21(30)19-5-4-17(24)22(28-19)15-3-2-7-26-10-15/h2-8,10-11,14,18,23,31H,9,12-13,25H2,1H3/t14-,18+,23+/m0/s1
InChIKeyIQAYZWCUDMOJPF-FPULEUEGSA-N
XLogP2.25
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone (CID 147964100) is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone is C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3cccnc3)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone?
The InChIKey is IQAYZWCUDMOJPF-FPULEUEGSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-14-12-29(13-18(25)23(14)31)20-6-8-27-11-16(20)9-21(30)19-5-4-17(24)22(28-19)15-3-2-7-26-10-15/h2-8,10-11,14,18,23,31H,9,12-13,25H2,1H3/t14-,18+,23+/m0/s1.
What are the key properties of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone?
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone has a molecular weight of 421.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-(5-fluoro-6-pyridin-3-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 147964100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).