[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C18H20BrN5O3 — CID 171851709

IUPAC[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC(Br)[C@H](Nc3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C18H20BrN5O3/c1-20-13-8-12(9-21-10-13)18(25)23-7-6-14(19)16(11-23)22-15-4-2-3-5-17(15)24(26)27/h2-5,8-10,14,16,20,22H,6-7,11H2,1H3/t14?,16-/m1/s1
InChIKeyOKNAOVYACDFWFC-BZSJEYESSA-N
MW434.29 g/mol
LogP3.12
Rot. Bonds5

About [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 171851709) has the molecular formula C18H20BrN5O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID171851709
Molecular FormulaC18H20BrN5O3
Molecular Weight434.29 g/mol
Exact Mass433.07
IUPAC Name[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC(Br)[C@H](Nc3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C18H20BrN5O3/c1-20-13-8-12(9-21-10-13)18(25)23-7-6-14(19)16(11-23)22-15-4-2-3-5-17(15)24(26)27/h2-5,8-10,14,16,20,22H,6-7,11H2,1H3/t14?,16-/m1/s1
InChIKeyOKNAOVYACDFWFC-BZSJEYESSA-N
XLogP3.12
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680839
[(3R)-3-[4-bromo-2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680873
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
[(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
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
[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-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
2-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109225681
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 171851709) is [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC(Br)[C@H](Nc3ccccc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is OKNAOVYACDFWFC-BZSJEYESSA-N. The full InChI is InChI=1S/C18H20BrN5O3/c1-20-13-8-12(9-21-10-13)18(25)23-7-6-14(19)16(11-23)22-15-4-2-3-5-17(15)24(26)27/h2-5,8-10,14,16,20,22H,6-7,11H2,1H3/t14?,16-/m1/s1.
What are the key properties of [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 434.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-bromo-3-(2-nitroanilino)piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 171851709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).