(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol

C30H39F4N9O7 — CID 158317917

IUPAC(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol
SMILESNc1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O[C@H]1CCNC[C@@H]1F
InChIInChI=1S/C10H12FN3O3.C10H14FN3O.C5H3FN2O2.C5H10FNO/c11-8-6-13(4-3-9(8)15)7-1-2-10(12-5-7)14(16)17;11-8-6-14(4-3-9(8)15)7-1-2-10(12)13-5-7;6-4-1-2-5(7-3-4)8(9)10;6-4-3-7-2-1-5(4)8/h1-2,5,8-9,15H,3-4,6H2;1-2,5,8-9,15H,3-4,6H2,(H2,12,13);1-3H;4-5,7-8H,1-3H2/t2*8-,9-;;4-,5-/m00.0/s1
InChIKeyGOMMBINHQVWEIV-OUXRKSKMSA-N
MW713.69 g/mol
LogP2.28
Rot. Bonds4

About (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol

(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol (PubChem CID 158317917) has the molecular formula C30H39F4N9O7 and a molecular weight of 713.69 g/mol. Its IUPAC name is (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol
PubChem CID158317917
Molecular FormulaC30H39F4N9O7
Molecular Weight713.69 g/mol
Exact Mass713.29
IUPAC Name(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol
SMILESNc1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O[C@H]1CCNC[C@@H]1F
InChIInChI=1S/C10H12FN3O3.C10H14FN3O.C5H3FN2O2.C5H10FNO/c11-8-6-13(4-3-9(8)15)7-1-2-10(12-5-7)14(16)17;11-8-6-14(4-3-9(8)15)7-1-2-10(12)13-5-7;6-4-1-2-5(7-3-4)8(9)10;6-4-3-7-2-1-5(4)8/h1-2,5,8-9,15H,3-4,6H2;1-2,5,8-9,15H,3-4,6H2,(H2,12,13);1-3H;4-5,7-8H,1-3H2/t2*8-,9-;;4-,5-/m00.0/s1
InChIKeyGOMMBINHQVWEIV-OUXRKSKMSA-N
XLogP2.28
TPSA230.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol?
The IUPAC name of (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol (CID 158317917) is (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol is Nc1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](O)[C@@H](F)C2)cn1.O[C@H]1CCNC[C@@H]1F.
What is the InChIKey of (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol?
The InChIKey is GOMMBINHQVWEIV-OUXRKSKMSA-N. The full InChI is InChI=1S/C10H12FN3O3.C10H14FN3O.C5H3FN2O2.C5H10FNO/c11-8-6-13(4-3-9(8)15)7-1-2-10(12-5-7)14(16)17;11-8-6-14(4-3-9(8)15)7-1-2-10(12)13-5-7;6-4-1-2-5(7-3-4)8(9)10;6-4-3-7-2-1-5(4)8/h1-2,5,8-9,15H,3-4,6H2;1-2,5,8-9,15H,3-4,6H2,(H2,12,13);1-3H;4-5,7-8H,1-3H2/t2*8-,9-;;4-,5-/m00.0/s1.
What are the key properties of (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol?
(3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol has a molecular weight of 713.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-amino-3-pyridinyl)-3-fluoropiperidin-4-ol;5-fluoro-2-nitropyridine;(3S,4S)-3-fluoro-1-(6-nitro-3-pyridinyl)piperidin-4-ol;(3S,4S)-3-fluoropiperidin-4-ol is sourced from PubChem (CID 158317917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).