[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

C26H30BrN7O4 — CID 176621526

IUPAC[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
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCN(C(=O)c3cncc4[nH]ccc34)C2)C[C@H](C)N1
InChIInChI=1S/C26H30BrN7O4/c1-15-12-33(13-16(2)30-15)25(35)20-8-17(27)9-23(34(37)38)24(20)31-18-4-3-7-32(14-18)26(36)21-10-28-11-22-19(21)5-6-29-22/h5-6,8-11,15-16,18,29-31H,3-4,7,12-14H2,1-2H3/t15-,16+,18-/m1/s1
InChIKeyUOPMWRCMKXZFQV-SOLBZPMBSA-N
MW584.48 g/mol
LogP3.77
Rot. Bonds5

About [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

[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 (PubChem CID 176621526) has the molecular formula C26H30BrN7O4 and a molecular weight of 584.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176621526
Molecular FormulaC26H30BrN7O4
Molecular Weight584.48 g/mol
Exact Mass583.15
IUPAC Name[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
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCN(C(=O)c3cncc4[nH]ccc34)C2)C[C@H](C)N1
InChIInChI=1S/C26H30BrN7O4/c1-15-12-33(13-16(2)30-15)25(35)20-8-17(27)9-23(34(37)38)24(20)31-18-4-3-7-32(14-18)26(36)21-10-28-11-22-19(21)5-6-29-22/h5-6,8-11,15-16,18,29-31H,3-4,7,12-14H2,1-2H3/t15-,16+,18-/m1/s1
InChIKeyUOPMWRCMKXZFQV-SOLBZPMBSA-N
XLogP3.77
TPSA136.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
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

[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 175680929
[(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
[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
CID 175632259
[(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-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297
[(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-[(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
[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-(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
4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 175680662

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCN(C(=O)c3cncc4[nH]ccc34)C2)C[C@H](C)N1.
What is the InChIKey of [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?
The InChIKey is UOPMWRCMKXZFQV-SOLBZPMBSA-N. The full InChI is InChI=1S/C26H30BrN7O4/c1-15-12-33(13-16(2)30-15)25(35)20-8-17(27)9-23(34(37)38)24(20)31-18-4-3-7-32(14-18)26(36)21-10-28-11-22-19(21)5-6-29-22/h5-6,8-11,15-16,18,29-31H,3-4,7,12-14H2,1-2H3/t15-,16+,18-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 584.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176621526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).