2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide

C25H25FN4O2 — CID 145217799

IUPAC2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide
SMILES[H]/N=C(\C=C(/N)c1ccc(F)cc1)c1c(C)cccc1C(=O)N[C@@H](CO)Cc1ccccn1
InChIInChI=1S/C25H25FN4O2/c1-16-5-4-7-21(25(32)30-20(15-31)13-19-6-2-3-12-29-19)24(16)23(28)14-22(27)17-8-10-18(26)11-9-17/h2-12,14,20,28,31H,13,15,27H2,1H3,(H,30,32)/b22-14-,28-23+/t20-/m1/s1
InChIKeyOWQAIMYHQWPDDO-GLVQTWORSA-N
MW432.50 g/mol
LogP3.23
Rot. Bonds8

About 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide

2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide (PubChem CID 145217799) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide
PubChem CID145217799
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide
SMILES[H]/N=C(\C=C(/N)c1ccc(F)cc1)c1c(C)cccc1C(=O)N[C@@H](CO)Cc1ccccn1
InChIInChI=1S/C25H25FN4O2/c1-16-5-4-7-21(25(32)30-20(15-31)13-19-6-2-3-12-29-19)24(16)23(28)14-22(27)17-8-10-18(26)11-9-17/h2-12,14,20,28,31H,13,15,27H2,1H3,(H,30,32)/b22-14-,28-23+/t20-/m1/s1
InChIKeyOWQAIMYHQWPDDO-GLVQTWORSA-N
XLogP3.23
TPSA112.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11552706
WO2017106634, Example 33
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Statine-like inhibitor A
CID 6539218
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide
CID 76903444
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178380
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide?
The IUPAC name of 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide (CID 145217799) is 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide?
The canonical SMILES for 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide is [H]/N=C(\C=C(/N)c1ccc(F)cc1)c1c(C)cccc1C(=O)N[C@@H](CO)Cc1ccccn1.
What is the InChIKey of 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide?
The InChIKey is OWQAIMYHQWPDDO-GLVQTWORSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-16-5-4-7-21(25(32)30-20(15-31)13-19-6-2-3-12-29-19)24(16)23(28)14-22(27)17-8-10-18(26)11-9-17/h2-12,14,20,28,31H,13,15,27H2,1H3,(H,30,32)/b22-14-,28-23+/t20-/m1/s1.
What are the key properties of 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide?
2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide has a molecular weight of 432.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-amino-3-(4-fluorophenyl)prop-2-enimidoyl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 145217799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).