1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C26H25FN4O2 — CID 130426938

IUPAC1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncc(F)c1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H25FN4O2/c1-2-24(32)31-14-6-7-19(17-31)30-26-22(15-29-16-23(26)27)25(28)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19,28H,1,6-7,14,17H2,(H,29,30)/b28-25+/t19-/m1/s1
InChIKeyYLIAIFOJWQFLNK-MUAPEBMPSA-N
MW444.51 g/mol
LogP5.02
Rot. Bonds7

About 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130426938) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID130426938
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncc(F)c1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H25FN4O2/c1-2-24(32)31-14-6-7-19(17-31)30-26-22(15-29-16-23(26)27)25(28)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19,28H,1,6-7,14,17H2,(H,29,30)/b28-25+/t19-/m1/s1
InChIKeyYLIAIFOJWQFLNK-MUAPEBMPSA-N
XLogP5.02
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
1-[3-[[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-ol
CID 166968934
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
3-fluoro-5-(4-phenoxybenzenecarboximidoyl)pyridin-4-amine
CID 130426999
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
3-[amino-(4-phenoxyphenyl)methyl]-5-fluoro-N-methylpyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 145368693
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 130426938) is 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncc(F)c1N[C@@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YLIAIFOJWQFLNK-MUAPEBMPSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-2-24(32)31-14-6-7-19(17-31)30-26-22(15-29-16-23(26)27)25(28)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19,28H,1,6-7,14,17H2,(H,29,30)/b28-25+/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 444.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).