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

C23H27FN4O2 — CID 170448917

IUPAC2-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
SMILESCc1cc(-c2ccnc3[nH]cc(F)c23)ccc1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C
InChIInChI=1S/C23H27FN4O2/c1-13-8-16(17-6-7-26-22-21(17)19(24)10-27-22)4-5-18(13)23(30)14(2)11-28(12-15(23)3)20(29)9-25/h4-8,10,14-15,30H,9,11-12,25H2,1-3H3,(H,26,27)/t14-,15+,23?
InChIKeyCSSYWCVJOJENIU-VGVWNIBESA-N
MW410.49 g/mol
LogP2.94
Rot. Bonds3

About 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

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 (PubChem CID 170448917) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170448917
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-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
SMILESCc1cc(-c2ccnc3[nH]cc(F)c23)ccc1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C
InChIInChI=1S/C23H27FN4O2/c1-13-8-16(17-6-7-26-22-21(17)19(24)10-27-22)4-5-18(13)23(30)14(2)11-28(12-15(23)3)20(29)9-25/h4-8,10,14-15,30H,9,11-12,25H2,1-3H3,(H,26,27)/t14-,15+,23?
InChIKeyCSSYWCVJOJENIU-VGVWNIBESA-N
XLogP2.94
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-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-[4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is CSSYWCVJOJENIU-VGVWNIBESA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-13-8-16(17-6-7-26-22-21(17)19(24)10-27-22)4-5-18(13)23(30)14(2)11-28(12-15(23)3)20(29)9-25/h4-8,10,14-15,30H,9,11-12,25H2,1-3H3,(H,26,27)/t14-,15+,23?.
What are the key properties of 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?
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 has a molecular weight of 410.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170448917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).