[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C23H25BrF2N6O4 — CID 171773915

IUPAC[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4CCCCC4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C23H25BrF2N6O4/c1-27-16-7-14(10-28-11-16)21(33)31-12-19(23(25,26)13-31)29-20-17(8-15(24)9-18(20)32(35)36)22(34)30-5-3-2-4-6-30/h7-11,19,27,29H,2-6,12-13H2,1H3
InChIKeyJEASIXUSJONCKT-UHFFFAOYSA-N
MW567.39 g/mol
LogP3.99
Rot. Bonds6

About [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 171773915) has the molecular formula C23H25BrF2N6O4 and a molecular weight of 567.39 g/mol. Its IUPAC name is [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID171773915
Molecular FormulaC23H25BrF2N6O4
Molecular Weight567.39 g/mol
Exact Mass566.11
IUPAC Name[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4CCCCC4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1
InChIInChI=1S/C23H25BrF2N6O4/c1-27-16-7-14(10-28-11-16)21(33)31-12-19(23(25,26)13-31)29-20-17(8-15(24)9-18(20)32(35)36)22(34)30-5-3-2-4-6-30/h7-11,19,27,29H,2-6,12-13H2,1H3
InChIKeyJEASIXUSJONCKT-UHFFFAOYSA-N
XLogP3.99
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.39
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 171773915) is [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CC(Nc3c(C(=O)N4CCCCC4)cc(Br)cc3[N+](=O)[O-])C(F)(F)C2)c1.
What is the InChIKey of [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is JEASIXUSJONCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N6O4/c1-27-16-7-14(10-28-11-16)21(33)31-12-19(23(25,26)13-31)29-20-17(8-15(24)9-18(20)32(35)36)22(34)30-5-3-2-4-6-30/h7-11,19,27,29H,2-6,12-13H2,1H3.
What are the key properties of [4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 567.39 g/mol, XLogP of 3.99, 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-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 171773915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).