2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide

C28H37FN4O4 — CID 123599436

About 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide

2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide (PubChem CID 123599436) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
• PubChem CID: 123599436
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
• SMILES: COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N(C)C4COC4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C28H37FN4O4/c1-32(23-17-36-18-23)27(34)12-22-3-4-24(13-26(22)29)37-10-7-21-11-25(21)20-5-8-33(9-6-20)28-30-14-19(15-31-28)16-35-2/h3-4,13-15,20-21,23,25H,5-12,16-18H2,1-2H3
• InChIKey: PMJGMYPVBXNTTE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide (CID 123599436) is 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide is COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N(C)C4COC4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide?

The InChIKey is PMJGMYPVBXNTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-32(23-17-36-18-23)27(34)12-22-3-4-24(13-26(22)29)37-10-7-21-11-25(21)20-5-8-33(9-6-20)28-30-14-19(15-31-28)16-35-2/h3-4,13-15,20-21,23,25H,5-12,16-18H2,1-2H3.

What are the key properties of 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide?

2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide has a molecular weight of 512.63 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 123599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).