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

C23H26ClFN4O2 — CID 170449185

About 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

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 (PubChem CID 170449185) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170449185
• Molecular Formula: C23H26ClFN4O2
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.17
• IUPAC Name: 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
• SMILES: Cc1cc(-c2ccnc3[nH]cc(Cl)c23)cc(F)c1C1(O)[C@H](C)CN(C(=O)CN)C[C@@H]1C
• InChI: InChI=1S/C23H26ClFN4O2/c1-12-6-15(16-4-5-27-22-20(16)17(24)9-28-22)7-18(25)21(12)23(31)13(2)10-29(11-14(23)3)19(30)8-26/h4-7,9,13-14,31H,8,10-11,26H2,1-3H3,(H,27,28)/t13-,14+,23?
• InChIKey: IOXLXBNXFPKXGK-XZRCGEMASA-N
• XLogP: 3.59
• TPSA: 95.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2ccnc3[nH]cc(Cl)c23)cc(F)c1C1(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-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluoro-6-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone?

The InChIKey is IOXLXBNXFPKXGK-XZRCGEMASA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-12-6-15(16-4-5-27-22-20(16)17(24)9-28-22)7-18(25)21(12)23(31)13(2)10-29(11-14(23)3)19(30)8-26/h4-7,9,13-14,31H,8,10-11,26H2,1-3H3,(H,27,28)/t13-,14+,23?.

What are the key properties of 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?

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 has a molecular weight of 444.94 g/mol, XLogP of 3.59, 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-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluoro-6-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 170449185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).