[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone

C24H28BrN5O4 — CID 176621350

IUPAC[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCc1ccncc1C(=O)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H28BrN5O4/c1-16-7-8-26-14-20(16)24(32)29-11-5-6-18(15-29)27-22-19(12-17(25)13-21(22)30(33)34)23(31)28-9-3-2-4-10-28/h7-8,12-14,18,27H,2-6,9-11,15H2,1H3/t18-/m1/s1
InChIKeyMOTXIFFLMCVOMW-GOSISDBHSA-N
MW530.42 g/mol
LogP4.40
Rot. Bonds5

About [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone

[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 176621350) has the molecular formula C24H28BrN5O4 and a molecular weight of 530.42 g/mol. Its IUPAC name is [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID176621350
Molecular FormulaC24H28BrN5O4
Molecular Weight530.42 g/mol
Exact Mass529.13
IUPAC Name[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCc1ccncc1C(=O)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H28BrN5O4/c1-16-7-8-26-14-20(16)24(32)29-11-5-6-18(15-29)27-22-19(12-17(25)13-21(22)30(33)34)23(31)28-9-3-2-4-10-28/h7-8,12-14,18,27H,2-6,9-11,15H2,1H3/t18-/m1/s1
InChIKeyMOTXIFFLMCVOMW-GOSISDBHSA-N
XLogP4.40
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]piperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 176621423
[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 176621526
[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
[(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-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
CID 175632259
[(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
[(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-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
[(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-(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
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680765
[(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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone (CID 176621350) is [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone is Cc1ccncc1C(=O)N1CCC[C@@H](Nc2c(C(=O)N3CCCCC3)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is MOTXIFFLMCVOMW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28BrN5O4/c1-16-7-8-26-14-20(16)24(32)29-11-5-6-18(15-29)27-22-19(12-17(25)13-21(22)30(33)34)23(31)28-9-3-2-4-10-28/h7-8,12-14,18,27H,2-6,9-11,15H2,1H3/t18-/m1/s1.
What are the key properties of [5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone?
[5-bromo-2-[[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 530.42 g/mol, XLogP of 4.40, 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-(4-methylpyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 176621350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).