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

C23H25Br2N5O5 — CID 175680765

IUPAC[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC1(O)CN(C(=O)c2cncc(Br)c2)C[C@@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25Br2N5O5/c1-23(33)13-29(21(31)14-7-16(25)11-26-10-14)12-19(23)27-20-17(8-15(24)9-18(20)30(34)35)22(32)28-5-3-2-4-6-28/h7-11,19,27,33H,2-6,12-13H2,1H3/t19-,23?/m0/s1
InChIKeyVTDWYVNHJBLWNB-HSTJUUNISA-N
MW611.29 g/mol
LogP3.83
Rot. Bonds5

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

[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 175680765) has the molecular formula C23H25Br2N5O5 and a molecular weight of 611.29 g/mol. Its IUPAC name is [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
PubChem CID175680765
Molecular FormulaC23H25Br2N5O5
Molecular Weight611.29 g/mol
Exact Mass609.02
IUPAC Name[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC1(O)CN(C(=O)c2cncc(Br)c2)C[C@@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C23H25Br2N5O5/c1-23(33)13-29(21(31)14-7-16(25)11-26-10-14)12-19(23)27-20-17(8-15(24)9-18(20)30(34)35)22(32)28-5-3-2-4-6-28/h7-11,19,27,33H,2-6,12-13H2,1H3/t19-,23?/m0/s1
InChIKeyVTDWYVNHJBLWNB-HSTJUUNISA-N
XLogP3.83
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.29
LogP ≤ 53.83
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'}

Analyze [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680720
[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175632521
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680633
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621597
4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 176621648
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 175632347
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621350
[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680853
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (CID 175680765) is [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-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-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is CC1(O)CN(C(=O)c2cncc(Br)c2)C[C@@H]1Nc1c(C(=O)N2CCCCC2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The InChIKey is VTDWYVNHJBLWNB-HSTJUUNISA-N. The full InChI is InChI=1S/C23H25Br2N5O5/c1-23(33)13-29(21(31)14-7-16(25)11-26-10-14)12-19(23)27-20-17(8-15(24)9-18(20)30(34)35)22(32)28-5-3-2-4-6-28/h7-11,19,27,33H,2-6,12-13H2,1H3/t19-,23?/m0/s1.
What are the key properties of [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 611.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 175680765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).