[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C23H23BrF4N6O5 — CID 171851710

IUPAC[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C23H23BrF4N6O5/c1-29-16-5-13(8-30-9-16)20(35)32-4-2-3-15(10-32)31-19-17(6-14(24)7-18(19)34(37)38)21(36)33-11-22(25,26)39-23(27,28)12-33/h5-9,15,29,31H,2-4,10-12H2,1H3/t15-/m1/s1
InChIKeyHNYFNKIJCMMAJT-OAHLLOKOSA-N
MW619.37 g/mol
LogP4.17
Rot. Bonds6

About [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 171851710) has the molecular formula C23H23BrF4N6O5 and a molecular weight of 619.37 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID171851710
Molecular FormulaC23H23BrF4N6O5
Molecular Weight619.37 g/mol
Exact Mass618.08
IUPAC Name[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C23H23BrF4N6O5/c1-29-16-5-13(8-30-9-16)20(35)32-4-2-3-15(10-32)31-19-17(6-14(24)7-18(19)34(37)38)21(36)33-11-22(25,26)39-23(27,28)12-33/h5-9,15,29,31H,2-4,10-12H2,1H3/t15-/m1/s1
InChIKeyHNYFNKIJCMMAJT-OAHLLOKOSA-N
XLogP4.17
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 171851710) is [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is HNYFNKIJCMMAJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23BrF4N6O5/c1-29-16-5-13(8-30-9-16)20(35)32-4-2-3-15(10-32)31-19-17(6-14(24)7-18(19)34(37)38)21(36)33-11-22(25,26)39-23(27,28)12-33/h5-9,15,29,31H,2-4,10-12H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 619.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-nitro-6-(2,2,6,6-tetrafluoromorpholine-4-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 171851710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).