1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid

C20H24FN5O4 — CID 67996965

IUPAC1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C20H24FN5O4/c1-12(2)22-18-6-5-17(26(29)30)19(24-18)23-14-3-4-16(15(21)11-14)25-9-7-13(8-10-25)20(27)28/h3-6,11-13H,7-10H2,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyKKLFTSGLVGDHSE-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid

1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 67996965) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
PubChem CID67996965
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C20H24FN5O4/c1-12(2)22-18-6-5-17(26(29)30)19(24-18)23-14-3-4-16(15(21)11-14)25-9-7-13(8-10-25)20(27)28/h3-6,11-13H,7-10H2,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyKKLFTSGLVGDHSE-UHFFFAOYSA-N
XLogP3.99
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid (CID 67996965) is 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(C(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KKLFTSGLVGDHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-12(2)22-18-6-5-17(26(29)30)19(24-18)23-14-3-4-16(15(21)11-14)25-9-7-13(8-10-25)20(27)28/h3-6,11-13H,7-10H2,1-2H3,(H,27,28)(H2,22,23,24).
What are the key properties of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid?
1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).