[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

C22H21Br2F2N5O4 — CID 175680720

About [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 175680720) has the molecular formula C22H21Br2F2N5O4 and a molecular weight of 617.25 g/mol. Its IUPAC name is [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
• PubChem CID: 175680720
• Molecular Formula: C22H21Br2F2N5O4
• Molecular Weight: 617.25 g/mol
• Exact Mass: 614.99
• IUPAC Name: [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
• SMILES: O=C(c1cncc(Br)c1)N1C[C@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C(F)(F)C1
• InChI: InChI=1S/C22H21Br2F2N5O4/c23-14-7-16(21(33)29-4-2-1-3-5-29)19(17(8-14)31(34)35)28-18-11-30(12-22(18,25)26)20(32)13-6-15(24)10-27-9-13/h6-10,18,28H,1-5,11-12H2/t18-/m0/s1
• InChIKey: HVAVCWSNRUWMFB-SFHVURJKSA-N
• XLogP: 4.71
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.25
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The IUPAC name of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (CID 175680720) is [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

What is the SMILES notation for [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The canonical SMILES for [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is O=C(c1cncc(Br)c1)N1C[C@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C(F)(F)C1.

What is the InChIKey of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

The InChIKey is HVAVCWSNRUWMFB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21Br2F2N5O4/c23-14-7-16(21(33)29-4-2-1-3-5-29)19(17(8-14)31(34)35)28-18-11-30(12-22(18,25)26)20(32)13-6-15(24)10-27-9-13/h6-10,18,28H,1-5,11-12H2/t18-/m0/s1.

What are the key properties of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?

[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 617.25 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 175680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).