(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C28H29FN4O2 — CID 142405244

About (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 142405244) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 142405244
• Molecular Formula: C28H29FN4O2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.23
• IUPAC Name: (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: C=C/C=C(\C=C)C1=CCN(C(=O)[C@@H](N)Cc2ccc(Oc3ccnc4[nH]cc(C)c34)c(F)c2)CC1
• InChI: InChI=1S/C28H29FN4O2/c1-4-6-20(5-2)21-10-13-33(14-11-21)28(34)23(30)16-19-7-8-24(22(29)15-19)35-25-9-12-31-27-26(25)18(3)17-32-27/h4-10,12,15,17,23H,1-2,11,13-14,16,30H2,3H3,(H,31,32)/b20-6+/t23-/m0/s1
• InChIKey: MCOXKSANLNHWTP-MYWJDYCTSA-N
• XLogP: 5.13
• TPSA: 84.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 142405244) is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is C=C/C=C(\C=C)C1=CCN(C(=O)[C@@H](N)Cc2ccc(Oc3ccnc4[nH]cc(C)c34)c(F)c2)CC1.

What is the InChIKey of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is MCOXKSANLNHWTP-MYWJDYCTSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-4-6-20(5-2)21-10-13-33(14-11-21)28(34)23(30)16-19-7-8-24(22(29)15-19)35-25-9-12-31-27-26(25)18(3)17-32-27/h4-10,12,15,17,23H,1-2,11,13-14,16,30H2,3H3,(H,31,32)/b20-6+/t23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 472.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 142405244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).