(5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one

C28H29FN4O2 — CID 166997646

About (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one

(5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one (PubChem CID 166997646) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one.

Molecular Properties

• Compound Name: (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
• PubChem CID: 166997646
• Molecular Formula: C28H29FN4O2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.23
• IUPAC Name: (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
• SMILES: C[C@H](CCCC(=O)c1c[nH]c2ncc(-c3ccc(N4CCOCC4)nc3)cc12)c1cccc(F)c1
• InChI: InChI=1S/C28H29FN4O2/c1-19(20-5-3-6-23(29)14-20)4-2-7-26(34)25-18-32-28-24(25)15-22(17-31-28)21-8-9-27(30-16-21)33-10-12-35-13-11-33/h3,5-6,8-9,14-19H,2,4,7,10-13H2,1H3,(H,31,32)/t19-/m1/s1
• InChIKey: ABOUVOKQMSJAJV-LJQANCHMSA-N
• XLogP: 5.76
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?

The IUPAC name of (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one (CID 166997646) is (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one.

What is the SMILES notation for (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?

The canonical SMILES for (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one is C[C@H](CCCC(=O)c1c[nH]c2ncc(-c3ccc(N4CCOCC4)nc3)cc12)c1cccc(F)c1.

What is the InChIKey of (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?

The InChIKey is ABOUVOKQMSJAJV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-19(20-5-3-6-23(29)14-20)4-2-7-26(34)25-18-32-28-24(25)15-22(17-31-28)21-8-9-27(30-16-21)33-10-12-35-13-11-33/h3,5-6,8-9,14-19H,2,4,7,10-13H2,1H3,(H,31,32)/t19-/m1/s1.

What are the key properties of (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one?

(5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one has a molecular weight of 472.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one is sourced from PubChem (CID 166997646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).