[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone

C23H22Br2F3N5O4 — CID 175680639

About [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone

[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 175680639) has the molecular formula C23H22Br2F3N5O4 and a molecular weight of 649.26 g/mol. Its IUPAC name is [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
• PubChem CID: 175680639
• Molecular Formula: C23H22Br2F3N5O4
• Molecular Weight: 649.26 g/mol
• Exact Mass: 647.00
• IUPAC Name: [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
• SMILES: O=C(c1cc(Br)cnc1F)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H22Br2F3N5O4/c24-13-8-16(21(34)31-6-3-23(27,28)4-7-31)19(18(10-13)33(36)37)30-15-2-1-5-32(12-15)22(35)17-9-14(25)11-29-20(17)26/h8-11,15,30H,1-7,12H2/t15-/m1/s1
• InChIKey: NLUIJTLSUUEHFJ-OAHLLOKOSA-N
• XLogP: 5.24
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.26
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The IUPAC name of [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 175680639) is [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(c1cc(Br)cnc1F)N1CCC[C@@H](Nc2c(C(=O)N3CCC(F)(F)CC3)cc(Br)cc2[N+](=O)[O-])C1.

What is the InChIKey of [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The InChIKey is NLUIJTLSUUEHFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22Br2F3N5O4/c24-13-8-16(21(34)31-6-3-23(27,28)4-7-31)19(18(10-13)33(36)37)30-15-2-1-5-32(12-15)22(35)17-9-14(25)11-29-20(17)26/h8-11,15,30H,1-7,12H2/t15-/m1/s1.

What are the key properties of [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?

[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 649.26 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 175680639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).