(2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one

C21H28FN3O2 — CID 170374222

About (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170374222) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one
• PubChem CID: 170374222
• Molecular Formula: C21H28FN3O2
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.22
• IUPAC Name: (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one
• SMILES: CC[C@H](CO)C(=O)N1CC2(CCC(F)(c3ccc4ccn(C)c4n3)CC2)C1
• InChI: InChI=1S/C21H28FN3O2/c1-3-15(12-26)19(27)25-13-20(14-25)7-9-21(22,10-8-20)17-5-4-16-6-11-24(2)18(16)23-17/h4-6,11,15,26H,3,7-10,12-14H2,1-2H3/t15-/m1/s1
• InChIKey: CPASSMUAFNQOGD-OAHLLOKOSA-N
• XLogP: 3.16
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one?

The IUPAC name of (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170374222) is (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one.

What is the SMILES notation for (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one?

The canonical SMILES for (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one is CC[C@H](CO)C(=O)N1CC2(CCC(F)(c3ccc4ccn(C)c4n3)CC2)C1.

What is the InChIKey of (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one?

The InChIKey is CPASSMUAFNQOGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-3-15(12-26)19(27)25-13-20(14-25)7-9-21(22,10-8-20)17-5-4-16-6-11-24(2)18(16)23-17/h4-6,11,15,26H,3,7-10,12-14H2,1-2H3/t15-/m1/s1.

What are the key properties of (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one?

(2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 373.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[7-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170374222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).