(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine

C17H25FN4O2 — CID 168879109

IUPAC(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(N2CC[C@H](F)C2)nc1)C(OCC)OCC
InChIInChI=1S/C17H25FN4O2/c1-3-23-17(24-4-2)15(20)9-14(19)12-5-6-16(21-10-12)22-8-7-13(18)11-22/h5-6,9-10,13,17,20H,3-4,7-8,11,19H2,1-2H3/b14-9-,20-15-/t13-/m0/s1
InChIKeyJBAAYOIUUVTRFL-QGGVGPNQSA-N
MW336.41 g/mol
LogP2.35
Rot. Bonds8

About (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine

(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine (PubChem CID 168879109) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine.

Molecular Properties

Compound Name(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine
PubChem CID168879109
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine
SMILES[H]/N=C(/C=C(\N)c1ccc(N2CC[C@H](F)C2)nc1)C(OCC)OCC
InChIInChI=1S/C17H25FN4O2/c1-3-23-17(24-4-2)15(20)9-14(19)12-5-6-16(21-10-12)22-8-7-13(18)11-22/h5-6,9-10,13,17,20H,3-4,7-8,11,19H2,1-2H3/b14-9-,20-15-/t13-/m0/s1
InChIKeyJBAAYOIUUVTRFL-QGGVGPNQSA-N
XLogP2.35
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine?
The IUPAC name of (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine (CID 168879109) is (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine.
What is the SMILES notation for (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine?
The canonical SMILES for (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine is [H]/N=C(/C=C(\N)c1ccc(N2CC[C@H](F)C2)nc1)C(OCC)OCC.
What is the InChIKey of (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine?
The InChIKey is JBAAYOIUUVTRFL-QGGVGPNQSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-3-23-17(24-4-2)15(20)9-14(19)12-5-6-16(21-10-12)22-8-7-13(18)11-22/h5-6,9-10,13,17,20H,3-4,7-8,11,19H2,1-2H3/b14-9-,20-15-/t13-/m0/s1.
What are the key properties of (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine?
(Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine has a molecular weight of 336.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-diethoxy-1-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-3-iminobut-1-en-1-amine is sourced from PubChem (CID 168879109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).