[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone

C16H19BrF2N4O3 — CID 176621597

IUPAC[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1NC1CNCC1(F)F)N1CCCCC1
InChIInChI=1S/C16H19BrF2N4O3/c17-10-6-11(15(24)22-4-2-1-3-5-22)14(12(7-10)23(25)26)21-13-8-20-9-16(13,18)19/h6-7,13,20-21H,1-5,8-9H2
InChIKeyDUMFJLOXQCYRRA-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.00
Rot. Bonds4

About [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone

[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 176621597) has the molecular formula C16H19BrF2N4O3 and a molecular weight of 433.25 g/mol. Its IUPAC name is [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID176621597
Molecular FormulaC16H19BrF2N4O3
Molecular Weight433.25 g/mol
Exact Mass432.06
IUPAC Name[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1NC1CNCC1(F)F)N1CCCCC1
InChIInChI=1S/C16H19BrF2N4O3/c17-10-6-11(15(24)22-4-2-1-3-5-22)14(12(7-10)23(25)26)21-13-8-20-9-16(13,18)19/h6-7,13,20-21H,1-5,8-9H2
InChIKeyDUMFJLOXQCYRRA-UHFFFAOYSA-N
XLogP3.00
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone 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
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-8-azaspiro[4.5]decane-8-carbonyl)anilino]piperidin-1-yl]-[(3R)-5,5-difluoropiperidin-3-yl]methanone
CID 175680850
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680765
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 175632347
[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
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[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-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
[(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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone (CID 176621597) is [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone is O=C(c1cc(Br)cc([N+](=O)[O-])c1NC1CNCC1(F)F)N1CCCCC1.
What is the InChIKey of [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is DUMFJLOXQCYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O3/c17-10-6-11(15(24)22-4-2-1-3-5-22)14(12(7-10)23(25)26)21-13-8-20-9-16(13,18)19/h6-7,13,20-21H,1-5,8-9H2.
What are the key properties of [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 433.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 176621597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).