(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol

C17H19FN4O3 — CID 99847604

IUPAC(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@@H](O)c3cccc(F)c3)C2)nc1
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-2-12(8-13)16(23)11-21-7-6-14(10-21)20-17-5-4-15(9-19-17)22(24)25/h1-5,8-9,14,16,23H,6-7,10-11H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyYCSIDKHQARRUGP-GDBMZVCRSA-N
MW346.36 g/mol
LogP2.35
Rot. Bonds6

About (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol

(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol (PubChem CID 99847604) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
PubChem CID99847604
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@@H](O)c3cccc(F)c3)C2)nc1
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-2-12(8-13)16(23)11-21-7-6-14(10-21)20-17-5-4-15(9-19-17)22(24)25/h1-5,8-9,14,16,23H,6-7,10-11H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyYCSIDKHQARRUGP-GDBMZVCRSA-N
XLogP2.35
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol (CID 99847604) is (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol is O=[N+]([O-])c1ccc(N[C@@H]2CCN(C[C@@H](O)c3cccc(F)c3)C2)nc1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The InChIKey is YCSIDKHQARRUGP-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-13-3-1-2-12(8-13)16(23)11-21-7-6-14(10-21)20-17-5-4-15(9-19-17)22(24)25/h1-5,8-9,14,16,23H,6-7,10-11H2,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol has a molecular weight of 346.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 99847604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).