[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C24H26BrFN6O4 — CID 171773916

IUPAC[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC=C(F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H26BrFN6O4/c1-27-19-9-15(12-28-13-19)23(33)31-6-2-3-18(14-31)29-22-20(10-16(25)11-21(22)32(35)36)24(34)30-7-4-17(26)5-8-30/h4,9-13,18,27,29H,2-3,5-8,14H2,1H3/t18-/m1/s1
InChIKeyLGHNGAYBHGGKJC-GOSISDBHSA-N
MW561.41 g/mol
LogP4.21
Rot. Bonds6

About [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 171773916) has the molecular formula C24H26BrFN6O4 and a molecular weight of 561.41 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID171773916
Molecular FormulaC24H26BrFN6O4
Molecular Weight561.41 g/mol
Exact Mass560.12
IUPAC Name[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC=C(F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H26BrFN6O4/c1-27-19-9-15(12-28-13-19)23(33)31-6-2-3-18(14-31)29-22-20(10-16(25)11-21(22)32(35)36)24(34)30-7-4-17(26)5-8-30/h4,9-13,18,27,29H,2-3,5-8,14H2,1H3/t18-/m1/s1
InChIKeyLGHNGAYBHGGKJC-GOSISDBHSA-N
XLogP4.21
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 171773916) is [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CC=C(F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is LGHNGAYBHGGKJC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26BrFN6O4/c1-27-19-9-15(12-28-13-19)23(33)31-6-2-3-18(14-31)29-22-20(10-16(25)11-21(22)32(35)36)24(34)30-7-4-17(26)5-8-30/h4,9-13,18,27,29H,2-3,5-8,14H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 561.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-(4-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 171773916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).