1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol

C20H23FN6O3 — CID 67994687

IUPAC1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC1=NCCN1c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C20H23FN6O3/c1-13-22-8-11-26(13)19-5-4-18(27(29)30)20(24-19)23-14-2-3-17(16(21)12-14)25-9-6-15(28)7-10-25/h2-5,12,15,28H,6-11H2,1H3,(H,23,24)
InChIKeyNOURZGGLDAUTRW-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.07
Rot. Bonds5

About 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol

1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol (PubChem CID 67994687) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
PubChem CID67994687
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC1=NCCN1c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C20H23FN6O3/c1-13-22-8-11-26(13)19-5-4-18(27(29)30)20(24-19)23-14-2-3-17(16(21)12-14)25-9-6-15(28)7-10-25/h2-5,12,15,28H,6-11H2,1H3,(H,23,24)
InChIKeyNOURZGGLDAUTRW-UHFFFAOYSA-N
XLogP3.07
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol (CID 67994687) is 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol is CC1=NCCN1c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The InChIKey is NOURZGGLDAUTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c1-13-22-8-11-26(13)19-5-4-18(27(29)30)20(24-19)23-14-2-3-17(16(21)12-14)25-9-6-15(28)7-10-25/h2-5,12,15,28H,6-11H2,1H3,(H,23,24).
What are the key properties of 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol has a molecular weight of 414.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 67994687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).