[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C27H32BrF2N7O5 — CID 175680853

About [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680853) has the molecular formula C27H32BrF2N7O5 and a molecular weight of 652.50 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• PubChem CID: 175680853
• Molecular Formula: C27H32BrF2N7O5
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.16
• IUPAC Name: [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• SMILES: CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCC5(CC4)CNCC(F)(F)O5)cc(Br)cc3[N+](=O)[O-])C2)c1
• InChI: InChI=1S/C27H32BrF2N7O5/c1-31-20-9-17(12-32-13-20)24(38)36-6-2-3-19(14-36)34-23-21(10-18(28)11-22(23)37(40)41)25(39)35-7-4-26(5-8-35)15-33-16-27(29,30)42-26/h9-13,19,31,33-34H,2-8,14-16H2,1H3/t19-/m1/s1
• InChIKey: HOSHOAVRRBBEBT-LJQANCHMSA-N
• XLogP: 3.70
• TPSA: 141.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680853) is [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCC5(CC4)CNCC(F)(F)O5)cc(Br)cc3[N+](=O)[O-])C2)c1.

What is the InChIKey of [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The InChIKey is HOSHOAVRRBBEBT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32BrF2N7O5/c1-31-20-9-17(12-32-13-20)24(38)36-6-2-3-19(14-36)34-23-21(10-18(28)11-22(23)37(40)41)25(39)35-7-4-26(5-8-35)15-33-16-27(29,30)42-26/h9-13,19,31,33-34H,2-8,14-16H2,1H3/t19-/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 652.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).