N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

C20H28ClFN4O4 — CID 122498005

About N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122498005) has the molecular formula C20H28ClFN4O4 and a molecular weight of 442.92 g/mol. Its IUPAC name is N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122498005
• Molecular Formula: C20H28ClFN4O4
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.18
• IUPAC Name: N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CCOc1nc(F)c2nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n(C)c2c1Cl
• InChI: InChI=1S/C20H28ClFN4O4/c1-5-28-19-15(21)17-16(18(22)25-19)24-20(26(17)4)30-14-8-6-13(7-9-14)29-10-11(2)23-12(3)27/h11,13-14H,5-10H2,1-4H3,(H,23,27)/t11-,13?,14?/m0/s1
• InChIKey: UZXDTLNPUJGKFT-XGNXJENSSA-N
• XLogP: 3.39
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122498005) is N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is CCOc1nc(F)c2nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n(C)c2c1Cl.

What is the InChIKey of N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

The InChIKey is UZXDTLNPUJGKFT-XGNXJENSSA-N. The full InChI is InChI=1S/C20H28ClFN4O4/c1-5-28-19-15(21)17-16(18(22)25-19)24-20(26(17)4)30-14-8-6-13(7-9-14)29-10-11(2)23-12(3)27/h11,13-14H,5-10H2,1-4H3,(H,23,27)/t11-,13?,14?/m0/s1.

What are the key properties of N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 442.92 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(7-chloro-6-ethoxy-4-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).