[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C25H29BrF2N6O4 — CID 175680633

IUPAC[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@H](C)C[C@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C25H29BrF2N6O4/c1-14-4-15(2)11-32(10-14)24(36)19-6-17(26)7-20(34(37)38)22(19)31-21-12-33(13-25(21,27)28)23(35)16-5-18(29-3)9-30-8-16/h5-9,14-15,21,29,31H,4,10-13H2,1-3H3/t14-,15+,21?
InChIKeyKPOCIAPINONRBM-YLQYIJTPSA-N
MW595.45 g/mol
LogP4.48
Rot. Bonds6

About [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680633) has the molecular formula C25H29BrF2N6O4 and a molecular weight of 595.45 g/mol. Its IUPAC name is [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680633
Molecular FormulaC25H29BrF2N6O4
Molecular Weight595.45 g/mol
Exact Mass594.14
IUPAC Name[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@H](C)C[C@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C25H29BrF2N6O4/c1-14-4-15(2)11-32(10-14)24(36)19-6-17(26)7-20(34(37)38)22(19)31-21-12-33(13-25(21,27)28)23(35)16-5-18(29-3)9-30-8-16/h5-9,14-15,21,29,31H,4,10-13H2,1-3H3/t14-,15+,21?
InChIKeyKPOCIAPINONRBM-YLQYIJTPSA-N
XLogP4.48
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.45
LogP ≤ 54.48
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'}

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Related Compounds

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
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680720
[(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-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175632521
[(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-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773906
[(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-(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-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680873
[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621638

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [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) is [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4C[C@H](C)C[C@H](C)C4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1.
What is the InChIKey of [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is KPOCIAPINONRBM-YLQYIJTPSA-N. The full InChI is InChI=1S/C25H29BrF2N6O4/c1-14-4-15(2)11-32(10-14)24(36)19-6-17(26)7-20(34(37)38)22(19)31-21-12-33(13-25(21,27)28)23(35)16-5-18(29-3)9-30-8-16/h5-9,14-15,21,29,31H,4,10-13H2,1-3H3/t14-,15+,21?.
What are the key properties of [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 595.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).