4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile

C28H29FN6O2 — CID 118626726

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile (PubChem CID 118626726) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
• PubChem CID: 118626726
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
• SMILES: COCCn1c(C(=O)N2CCC[C@@H](N)C2)cc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1
• InChI: InChI=1S/C28H29FN6O2/c1-33-16-21-12-19(7-8-25(21)32-33)27-23(18-5-6-20(15-30)24(29)13-18)14-26(35(27)10-11-37-2)28(36)34-9-3-4-22(31)17-34/h5-8,12-14,16,22H,3-4,9-11,17,31H2,1-2H3/t22-/m1/s1
• InChIKey: POTWNHWBMZHUBP-JOCHJYFZSA-N
• XLogP: 3.93
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile (CID 118626726) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile is COCCn1c(C(=O)N2CCC[C@@H](N)C2)cc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1.

What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?

The InChIKey is POTWNHWBMZHUBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-33-16-21-12-19(7-8-25(21)32-33)27-23(18-5-6-20(15-30)24(29)13-18)14-26(35(27)10-11-37-2)28(36)34-9-3-4-22(31)17-34/h5-8,12-14,16,22H,3-4,9-11,17,31H2,1-2H3/t22-/m1/s1.

What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile has a molecular weight of 500.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).