2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone

C30H35ClFN5O2 — CID 123470222

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone (PubChem CID 123470222) has the molecular formula C30H35ClFN5O2 and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone
• PubChem CID: 123470222
• Molecular Formula: C30H35ClFN5O2
• Molecular Weight: 552.09 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone
• SMILES: Cn1ccc2c1CCN(C(=O)Cc1ccc(OCCC3CC3C3CCN(c4ncc(Cl)cn4)CC3)cc1F)C2
• InChI: InChI=1S/C30H35ClFN5O2/c1-35-9-4-23-19-37(12-7-28(23)35)29(38)15-22-2-3-25(16-27(22)32)39-13-8-21-14-26(21)20-5-10-36(11-6-20)30-33-17-24(31)18-34-30/h2-4,9,16-18,20-21,26H,5-8,10-15,19H2,1H3
• InChIKey: OLFXMEXVIPYNDZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone (CID 123470222) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone is Cn1ccc2c1CCN(C(=O)Cc1ccc(OCCC3CC3C3CCN(c4ncc(Cl)cn4)CC3)cc1F)C2.

What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone?

The InChIKey is OLFXMEXVIPYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O2/c1-35-9-4-23-19-37(12-7-28(23)35)29(38)15-22-2-3-25(16-27(22)32)39-13-8-21-14-26(21)20-5-10-36(11-6-20)30-33-17-24(31)18-34-30/h2-4,9,16-18,20-21,26H,5-8,10-15,19H2,1H3.

What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone?

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 552.09 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 123470222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).