2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide

C24H26FN5O3 — CID 159465074

IUPAC2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
SMILES[H]/N=C(/C=C(N)c1ccccc1C(=O)N[C@H](Cn1cccn1)[C@@H](CO)OC)c1ccc(F)cc1
InChIInChI=1S/C24H26FN5O3/c1-33-23(15-31)22(14-30-12-4-11-28-30)29-24(32)19-6-3-2-5-18(19)21(27)13-20(26)16-7-9-17(25)10-8-16/h2-13,22-23,26,31H,14-15,27H2,1H3,(H,29,32)/b21-13?,26-20-/t22-,23-/m1/s1
InChIKeySJQKNXCTVJLBRF-CWPAXRDTSA-N
MW451.50 g/mol
LogP2.20
Rot. Bonds10

About 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide

2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide (PubChem CID 159465074) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
PubChem CID159465074
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide
SMILES[H]/N=C(/C=C(N)c1ccccc1C(=O)N[C@H](Cn1cccn1)[C@@H](CO)OC)c1ccc(F)cc1
InChIInChI=1S/C24H26FN5O3/c1-33-23(15-31)22(14-30-12-4-11-28-30)29-24(32)19-6-3-2-5-18(19)21(27)13-20(26)16-7-9-17(25)10-8-16/h2-13,22-23,26,31H,14-15,27H2,1H3,(H,29,32)/b21-13?,26-20-/t22-,23-/m1/s1
InChIKeySJQKNXCTVJLBRF-CWPAXRDTSA-N
XLogP2.20
TPSA126.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The IUPAC name of 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide (CID 159465074) is 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide is [H]/N=C(/C=C(N)c1ccccc1C(=O)N[C@H](Cn1cccn1)[C@@H](CO)OC)c1ccc(F)cc1.
What is the InChIKey of 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
The InChIKey is SJQKNXCTVJLBRF-CWPAXRDTSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-33-23(15-31)22(14-30-12-4-11-28-30)29-24(32)19-6-3-2-5-18(19)21(27)13-20(26)16-7-9-17(25)10-8-16/h2-13,22-23,26,31H,14-15,27H2,1H3,(H,29,32)/b21-13?,26-20-/t22-,23-/m1/s1.
What are the key properties of 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide?
2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide has a molecular weight of 451.50 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyrazol-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 159465074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).