2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone

C26H32ClFN4O3 — CID 71572694

About 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone

2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone (PubChem CID 71572694) has the molecular formula C26H32ClFN4O3 and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
• PubChem CID: 71572694
• Molecular Formula: C26H32ClFN4O3
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.21
• IUPAC Name: 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
• SMILES: CC1(O)CN(C(=O)Cc2ccc(OCC[C@H]3C[C@H]3C3CCN(c4ncc(Cl)cn4)CC3)cc2F)C1
• InChI: InChI=1S/C26H32ClFN4O3/c1-26(34)15-32(16-26)24(33)11-19-2-3-21(12-23(19)28)35-9-6-18-10-22(18)17-4-7-31(8-5-17)25-29-13-20(27)14-30-25/h2-3,12-14,17-18,22,34H,4-11,15-16H2,1H3/t18-,22-/m0/s1
• InChIKey: BZGDMUQTTKOTNU-AVRDEDQJSA-N
• XLogP: 3.73
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone (CID 71572694) is 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone is CC1(O)CN(C(=O)Cc2ccc(OCC[C@H]3C[C@H]3C3CCN(c4ncc(Cl)cn4)CC3)cc2F)C1.

What is the InChIKey of 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone?

The InChIKey is BZGDMUQTTKOTNU-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H32ClFN4O3/c1-26(34)15-32(16-26)24(33)11-19-2-3-21(12-23(19)28)35-9-6-18-10-22(18)17-4-7-31(8-5-17)25-29-13-20(27)14-30-25/h2-3,12-14,17-18,22,34H,4-11,15-16H2,1H3/t18-,22-/m0/s1.

What are the key properties of 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone?

2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone has a molecular weight of 503.02 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone is sourced from PubChem (CID 71572694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).