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

C24H22F4N4O2 — CID 161192057

IUPAC2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(F)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H22F4N4O2/c1-12-10-32(11-18(29)24(12)34)20-4-5-30-9-13(20)6-21(33)19-3-2-15(26)23(31-19)22-16(27)7-14(25)8-17(22)28/h2-5,7-9,12,18,24,34H,6,10-11,29H2,1H3/t12-,18+,24+/m0/s1
InChIKeyUTVTVDXPJSTXNI-VDYXCOGKSA-N
MW474.46 g/mol
LogP3.27
Rot. Bonds5

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

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone (PubChem CID 161192057) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 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-(2,4,6-trifluorophenyl)-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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
PubChem CID161192057
Molecular FormulaC24H22F4N4O2
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(F)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H22F4N4O2/c1-12-10-32(11-18(29)24(12)34)20-4-5-30-9-13(20)6-21(33)19-3-2-15(26)23(31-19)22-16(27)7-14(25)8-17(22)28/h2-5,7-9,12,18,24,34H,6,10-11,29H2,1H3/t12-,18+,24+/m0/s1
InChIKeyUTVTVDXPJSTXNI-VDYXCOGKSA-N
XLogP3.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone
CID 157461798
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159713818
methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 158869846
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 160517486
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 158284959
2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 157218635
1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]ethanone;N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide;2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methylphenyl)-2-pyridinyl]ethanone
CID 158984319
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654556
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161293625
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 161367078
1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 147214732
4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one
CID 148926977

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-(2,4,6-trifluorophenyl)-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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone (CID 161192057) is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-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-(2,4,6-trifluorophenyl)-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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone is C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(F)cc3F)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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone?
The InChIKey is UTVTVDXPJSTXNI-VDYXCOGKSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c1-12-10-32(11-18(29)24(12)34)20-4-5-30-9-13(20)6-21(33)19-3-2-15(26)23(31-19)22-16(27)7-14(25)8-17(22)28/h2-5,7-9,12,18,24,34H,6,10-11,29H2,1H3/t12-,18+,24+/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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone?
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone has a molecular weight of 474.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161192057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).