2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane

C34H38F2N4O2 — CID 172580981

About 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane

2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane (PubChem CID 172580981) has the molecular formula C34H38F2N4O2 and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane
• PubChem CID: 172580981
• Molecular Formula: C34H38F2N4O2
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.30
• IUPAC Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane
• SMILES: CC.O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CCCCC4)cc3C2=O)c1)N1CC(F)C1
• InChI: InChI=1S/C32H32F2N4O2.C2H6/c33-24-8-9-26(28(15-24)31(39)37-18-25(34)19-37)23-13-29(21-6-7-21)35-30(14-23)38-17-22-5-4-20(12-27(22)32(38)40)16-36-10-2-1-3-11-36;1-2/h4-5,8-9,12-15,21,25H,1-3,6-7,10-11,16-19H2;1-2H3
• InChIKey: BMRSJTDBTNCXNP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane?

The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane (CID 172580981) is 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane is CC.O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CCCCC4)cc3C2=O)c1)N1CC(F)C1.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane?

The InChIKey is BMRSJTDBTNCXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O2.C2H6/c33-24-8-9-26(28(15-24)31(39)37-18-25(34)19-37)23-13-29(21-6-7-21)35-30(14-23)38-17-22-5-4-20(12-27(22)32(38)40)16-36-10-2-1-3-11-36;1-2/h4-5,8-9,12-15,21,25H,1-3,6-7,10-11,16-19H2;1-2H3.

What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane?

2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane has a molecular weight of 572.70 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane is sourced from PubChem (CID 172580981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).