[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C24H28BrFN6O5 — CID 175680583

IUPAC[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](CF)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H28BrFN6O5/c1-27-18-7-15(11-28-12-18)23(33)30-4-2-3-17(13-30)29-22-20(8-16(25)9-21(22)32(35)36)24(34)31-5-6-37-19(10-26)14-31/h7-9,11-12,17,19,27,29H,2-6,10,13-14H2,1H3/t17-,19-/m1/s1
InChIKeyDNJNJQSTWQPONA-IEBWSBKVSA-N
MW579.43 g/mol
LogP3.32
Rot. Bonds7

About [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680583) has the molecular formula C24H28BrFN6O5 and a molecular weight of 579.43 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680583
Molecular FormulaC24H28BrFN6O5
Molecular Weight579.43 g/mol
Exact Mass578.13
IUPAC Name[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](CF)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H28BrFN6O5/c1-27-18-7-15(11-28-12-18)23(33)30-4-2-3-17(13-30)29-22-20(8-16(25)9-21(22)32(35)36)24(34)31-5-6-37-19(10-26)14-31/h7-9,11-12,17,19,27,29H,2-6,10,13-14H2,1H3/t17-,19-/m1/s1
InChIKeyDNJNJQSTWQPONA-IEBWSBKVSA-N
XLogP3.32
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone with MolForge

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Related Compounds

WU-04
CID 156774920
2Xpz3T7aff
CID 164820586
US20250042889, Example 6
CID 167506011
US20250042889, Example 28
CID 167506018
US20250042889, Example 436
CID 167506029
US20250042889, Example 319
CID 169672489
US20250042889, Example 453-P1
CID 171773906
US20250042889, Example 23
CID 171773907
US20250042889, Example 427
CID 171773911
US20250042889, Example 450
CID 171773913
US20250042889, Example 32
CID 171773915
US20250042889, Example 337
CID 171773916

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680583) is [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](CF)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is DNJNJQSTWQPONA-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H28BrFN6O5/c1-27-18-7-15(11-28-12-18)23(33)30-4-2-3-17(13-30)29-22-20(8-16(25)9-21(22)32(35)36)24(34)31-5-6-37-19(10-26)14-31/h7-9,11-12,17,19,27,29H,2-6,10,13-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 579.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-[(2S)-2-(fluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).