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

C24H27BrF2N6O4 — CID 171773920

IUPAC[(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCCC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H27BrF2N6O4/c1-28-18-8-15(11-29-12-18)22(34)31-6-2-4-17(13-31)30-21-19(9-16(25)10-20(21)33(36)37)23(35)32-7-3-5-24(26,27)14-32/h8-12,17,28,30H,2-7,13-14H2,1H3/t17-/m1/s1
InChIKeyTTZLVZHTHASCIK-QGZVFWFLSA-N
MW581.42 g/mol
LogP4.38
Rot. Bonds6

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

[(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 171773920) has the molecular formula C24H27BrF2N6O4 and a molecular weight of 581.42 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID171773920
Molecular FormulaC24H27BrF2N6O4
Molecular Weight581.42 g/mol
Exact Mass580.12
IUPAC Name[(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCCC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H27BrF2N6O4/c1-28-18-8-15(11-29-12-18)22(34)31-6-2-4-17(13-31)30-21-19(9-16(25)10-20(21)33(36)37)23(35)32-7-3-5-24(26,27)14-32/h8-12,17,28,30H,2-7,13-14H2,1H3/t17-/m1/s1
InChIKeyTTZLVZHTHASCIK-QGZVFWFLSA-N
XLogP4.38
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.42
LogP ≤ 54.38
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'}

Analyze [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-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 1
CID 167506020
US20250042889, Example 319
CID 169672489
US20250042889, Example 66
CID 169672504
US20250042889, Example 49
CID 169672505
US20250042889, Example 453-P1
CID 171773906
US20250042889, Example 23
CID 171773907
US20250042889, Example 427
CID 171773911
US20250042889, Example 32
CID 171773915

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 171773920) is [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCCC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is TTZLVZHTHASCIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27BrF2N6O4/c1-28-18-8-15(11-29-12-18)22(34)31-6-2-4-17(13-31)30-21-19(9-16(25)10-20(21)33(36)37)23(35)32-7-3-5-24(26,27)14-32/h8-12,17,28,30H,2-7,13-14H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 581.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-(3,3-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 171773920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).