3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol

C17H20FN5O3 — CID 140572156

IUPAC3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1
InChIInChI=1S/C17H20FN5O3/c1-19-16-7-6-14(23(25)26)17(21-16)20-11-2-4-12(5-3-11)22-9-8-15(24)13(18)10-22/h2-7,13,15,24H,8-10H2,1H3,(H2,19,20,21)
InChIKeyILEHVFDBVHNDQN-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.68
Rot. Bonds5

About 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol

3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol (PubChem CID 140572156) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
PubChem CID140572156
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1
InChIInChI=1S/C17H20FN5O3/c1-19-16-7-6-14(23(25)26)17(21-16)20-11-2-4-12(5-3-11)22-9-8-15(24)13(18)10-22/h2-7,13,15,24H,8-10H2,1H3,(H2,19,20,21)
InChIKeyILEHVFDBVHNDQN-UHFFFAOYSA-N
XLogP2.68
TPSA103.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.68
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 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol (CID 140572156) is 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol is CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1.
What is the InChIKey of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The InChIKey is ILEHVFDBVHNDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-19-16-7-6-14(23(25)26)17(21-16)20-11-2-4-12(5-3-11)22-9-8-15(24)13(18)10-22/h2-7,13,15,24H,8-10H2,1H3,(H2,19,20,21).
What are the key properties of 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol?
3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol has a molecular weight of 361.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 140572156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).