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

C26H24F2N4O2S — CID 160517486

IUPAC2-[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
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3sc(-c4c(F)cccc4F)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H24F2N4O2S/c1-14-12-32(13-18(29)26(14)34)21-7-8-30-11-15(21)9-22(33)19-5-6-23-20(31-19)10-24(35-23)25-16(27)3-2-4-17(25)28/h2-8,10-11,14,18,26,34H,9,12-13,29H2,1H3/t14-,18+,26+/m0/s1
InChIKeyQTVMWDRMDDNICP-BGEIZFTASA-N
MW494.57 g/mol
LogP4.21
Rot. Bonds5

About 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

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 (PubChem CID 160517486) has the molecular formula C26H24F2N4O2S and a molecular weight of 494.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160517486
Molecular FormulaC26H24F2N4O2S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name2-[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
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3sc(-c4c(F)cccc4F)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H24F2N4O2S/c1-14-12-32(13-18(29)26(14)34)21-7-8-30-11-15(21)9-22(33)19-5-6-23-20(31-19)10-24(35-23)25-16(27)3-2-4-17(25)28/h2-8,10-11,14,18,26,34H,9,12-13,29H2,1H3/t14-,18+,26+/m0/s1
InChIKeyQTVMWDRMDDNICP-BGEIZFTASA-N
XLogP4.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 157420372
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
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
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-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 159034664
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-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
CID 148706033
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
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
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
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

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-[2-(2,6-difluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2ccncc2CC(=O)c2ccc3sc(-c4c(F)cccc4F)cc3n2)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-[2-(2,6-difluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is QTVMWDRMDDNICP-BGEIZFTASA-N. The full InChI is InChI=1S/C26H24F2N4O2S/c1-14-12-32(13-18(29)26(14)34)21-7-8-30-11-15(21)9-22(33)19-5-6-23-20(31-19)10-24(35-23)25-16(27)3-2-4-17(25)28/h2-8,10-11,14,18,26,34H,9,12-13,29H2,1H3/t14-,18+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.57 g/mol, XLogP of 4.21, 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-[2-(2,6-difluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 160517486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).