1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol

C20H26FN5O3 — CID 140572082

IUPAC1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESCCN(CCF)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26FN5O3/c1-2-24(14-11-21)16-5-3-15(4-6-16)22-20-18(26(28)29)7-8-19(23-20)25-12-9-17(27)10-13-25/h3-8,17,27H,2,9-14H2,1H3,(H,22,23)
InChIKeyQBSYALGLXGUPJC-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.49
Rot. Bonds8

About 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol

1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol (PubChem CID 140572082) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
PubChem CID140572082
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol
SMILESCCN(CCF)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26FN5O3/c1-2-24(14-11-21)16-5-3-15(4-6-16)22-20-18(26(28)29)7-8-19(23-20)25-12-9-17(27)10-13-25/h3-8,17,27H,2,9-14H2,1H3,(H,22,23)
InChIKeyQBSYALGLXGUPJC-UHFFFAOYSA-N
XLogP3.49
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol (CID 140572082) is 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol is CCN(CCF)c1ccc(Nc2nc(N3CCC(O)CC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
The InChIKey is QBSYALGLXGUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-2-24(14-11-21)16-5-3-15(4-6-16)22-20-18(26(28)29)7-8-19(23-20)25-12-9-17(27)10-13-25/h3-8,17,27H,2,9-14H2,1H3,(H,22,23).
What are the key properties of 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol?
1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol has a molecular weight of 403.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[ethyl(2-fluoroethyl)amino]anilino]-5-nitro-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 140572082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).