[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone

C24H28BrFN6O3 — CID 175854597

About [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone

[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 175854597) has the molecular formula C24H28BrFN6O3 and a molecular weight of 547.43 g/mol. Its IUPAC name is [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
• PubChem CID: 175854597
• Molecular Formula: C24H28BrFN6O3
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.14
• IUPAC Name: [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone
• SMILES: CNc1cncc(CN2CCC[C@@H](Nc3c(C(=O)N4CC=C(F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
• InChI: InChI=1S/C24H28BrFN6O3/c1-27-20-9-16(12-28-13-20)14-30-6-2-3-19(15-30)29-23-21(10-17(25)11-22(23)32(34)35)24(33)31-7-4-18(26)5-8-31/h4,9-13,19,27,29H,2-3,5-8,14-15H2,1H3/t19-/m1/s1
• InChIKey: ARRPRNJDBHRSGR-LJQANCHMSA-N
• XLogP: 4.57
• TPSA: 103.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?

The IUPAC name of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 175854597) is [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone.

What is the SMILES notation for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?

The canonical SMILES for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone is CNc1cncc(CN2CCC[C@@H](Nc3c(C(=O)N4CC=C(F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1.

What is the InChIKey of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?

The InChIKey is ARRPRNJDBHRSGR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28BrFN6O3/c1-27-20-9-16(12-28-13-20)14-30-6-2-3-19(15-30)29-23-21(10-17(25)11-22(23)32(34)35)24(33)31-7-4-18(26)5-8-31/h4,9-13,19,27,29H,2-3,5-8,14-15H2,1H3/t19-/m1/s1.

What are the key properties of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone?

[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 547.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 175854597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).