4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine

C27H28FN7O5 — CID 156649395

About 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine

4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine (PubChem CID 156649395) has the molecular formula C27H28FN7O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine
• PubChem CID: 156649395
• Molecular Formula: C27H28FN7O5
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine
• SMILES: O=[N+]([O-])c1ccc(COc2cnc3cc(N4CCOCC4)nc(OC4CCC(n5cc(F)cn5)CC4)c3c2)nc1
• InChI: InChI=1S/C27H28FN7O5/c28-18-13-31-34(16-18)20-3-5-22(6-4-20)40-27-24-11-23(39-17-19-1-2-21(14-29-19)35(36)37)15-30-25(24)12-26(32-27)33-7-9-38-10-8-33/h1-2,11-16,20,22H,3-10,17H2
• InChIKey: DAKIIRYXWXKNDR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 130.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine?

The IUPAC name of 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine (CID 156649395) is 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine.

What is the SMILES notation for 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine?

The canonical SMILES for 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine is O=[N+]([O-])c1ccc(COc2cnc3cc(N4CCOCC4)nc(OC4CCC(n5cc(F)cn5)CC4)c3c2)nc1.

What is the InChIKey of 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine?

The InChIKey is DAKIIRYXWXKNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5/c28-18-13-31-34(16-18)20-3-5-22(6-4-20)40-27-24-11-23(39-17-19-1-2-21(14-29-19)35(36)37)15-30-25(24)12-26(32-27)33-7-9-38-10-8-33/h1-2,11-16,20,22H,3-10,17H2.

What are the key properties of 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine?

4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine has a molecular weight of 549.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine is sourced from PubChem (CID 156649395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).