2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one

C23H21F3N4O2 — CID 110236422

About 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one

2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one (PubChem CID 110236422) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
• PubChem CID: 110236422
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
• SMILES: O=C(CN1Cc2ccccc2C1=O)N1CCCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)C1
• InChI: InChI=1S/C23H21F3N4O2/c24-23(25,26)20-8-7-17-19(28-20)10-18(27-17)15-5-3-9-29(12-15)21(31)13-30-11-14-4-1-2-6-16(14)22(30)32/h1-2,4,6-8,10,15,27H,3,5,9,11-13H2
• InChIKey: ANSVVEIWSLFYIX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?

The IUPAC name of 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one (CID 110236422) is 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccccc2C1=O)N1CCCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)C1.

What is the InChIKey of 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?

The InChIKey is ANSVVEIWSLFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)20-8-7-17-19(28-20)10-18(27-17)15-5-3-9-29(12-15)21(31)13-30-11-14-4-1-2-6-16(14)22(30)32/h1-2,4,6-8,10,15,27H,3,5,9,11-13H2.

What are the key properties of 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one?

2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 442.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 110236422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).