2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone

C22H26FN5O2 — CID 170449061

IUPAC2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCc1nc(-c2ccnc3[nH]cc(F)c23)ccc1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C
InChIInChI=1S/C22H26FN5O2/c1-12-10-28(19(29)8-24)11-13(2)22(12,30)16-4-5-18(27-14(16)3)15-6-7-25-21-20(15)17(23)9-26-21/h4-7,9,12-13,30H,8,10-11,24H2,1-3H3,(H,25,26)/t12-,13+,22?
InChIKeyLLNWAZXKWSBRPG-LEBBGHJMSA-N
MW411.48 g/mol
LogP2.33
Rot. Bonds3

About 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone

2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 170449061) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID170449061
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCc1nc(-c2ccnc3[nH]cc(F)c23)ccc1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C
InChIInChI=1S/C22H26FN5O2/c1-12-10-28(19(29)8-24)11-13(2)22(12,30)16-4-5-18(27-14(16)3)15-6-7-25-21-20(15)17(23)9-26-21/h4-7,9,12-13,30H,8,10-11,24H2,1-3H3,(H,25,26)/t12-,13+,22?
InChIKeyLLNWAZXKWSBRPG-LEBBGHJMSA-N
XLogP2.33
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(3R,5S)-4-[4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
CID 170448917
2-amino-1-[(3R,5S)-4-[4-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluoro-6-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
CID 170449185
methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 170448964
6-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-2-azaspiro[3.3]heptan-6-ol
CID 170614348
4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-1,3,5-trimethylpiperidin-4-ol
CID 170614406
4-[4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-phenylphenyl]-1,3,5-trimethylpiperidin-4-ol
CID 170437124
4-[2-chloro-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-2,6-dimethylpiperidin-4-ol
CID 170449405
3,5-dimethylpiperidin-4-ol;3-fluoro-4-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 170614405
1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidine-3,4-diol
CID 75089872
N-[(1R,2R)-7-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]-6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603533
4-[4-fluoro-6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]-1-(thian-4-yl)piperidin-4-ol
CID 170614324
(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol
CID 58395821

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone (CID 170449061) is 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone is Cc1nc(-c2ccnc3[nH]cc(F)c23)ccc1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C.
What is the InChIKey of 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is LLNWAZXKWSBRPG-LEBBGHJMSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-12-10-28(19(29)8-24)11-13(2)22(12,30)16-4-5-18(27-14(16)3)15-6-7-25-21-20(15)17(23)9-26-21/h4-7,9,12-13,30H,8,10-11,24H2,1-3H3,(H,25,26)/t12-,13+,22?.
What are the key properties of 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?
2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 170449061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).