1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C27H35FN4O3 — CID 71571693

About 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 71571693) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 71571693
• Molecular Formula: C27H35FN4O3
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.27
• IUPAC Name: 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: COCc1cnc(N2CCC([C@@H]3C[C@@H]3CCOc3ccc(CC(=O)N4CC(F)C4)cc3)CC2)nc1
• InChI: InChI=1S/C27H35FN4O3/c1-34-18-20-14-29-27(30-15-20)31-9-6-21(7-10-31)25-13-22(25)8-11-35-24-4-2-19(3-5-24)12-26(33)32-16-23(28)17-32/h2-5,14-15,21-23,25H,6-13,16-18H2,1H3/t22-,25-/m0/s1
• InChIKey: OHNJFZRWDWBHOV-DHLKQENFSA-N
• XLogP: 3.67
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 71571693) is 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is COCc1cnc(N2CCC([C@@H]3C[C@@H]3CCOc3ccc(CC(=O)N4CC(F)C4)cc3)CC2)nc1.

What is the InChIKey of 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is OHNJFZRWDWBHOV-DHLKQENFSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-34-18-20-14-29-27(30-15-20)31-9-6-21(7-10-31)25-13-22(25)8-11-35-24-4-2-19(3-5-24)12-26(33)32-16-23(28)17-32/h2-5,14-15,21-23,25H,6-13,16-18H2,1H3/t22-,25-/m0/s1.

What are the key properties of 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 482.60 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 71571693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).