N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C27H19F2N5O3 — CID 25195745

IUPACN-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1
InChIInChI=1S/C27H19F2N5O3/c28-18-6-4-17(5-7-18)15-25(35)34-27(36)33-20-9-11-24(22(29)16-20)37-23-12-14-32-26(30)21(23)10-8-19-3-1-2-13-31-19/h1-7,9,11-14,16H,15H2,(H2,30,32)(H2,33,34,35,36)
InChIKeyKNZBNTANJVZDOL-UHFFFAOYSA-N
MW499.48 g/mol
LogP4.42
Rot. Bonds5

About N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25195745) has the molecular formula C27H19F2N5O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID25195745
Molecular FormulaC27H19F2N5O3
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC NameN-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1
InChIInChI=1S/C27H19F2N5O3/c28-18-6-4-17(5-7-18)15-25(35)34-27(36)33-20-9-11-24(22(29)16-20)37-23-12-14-32-26(30)21(23)10-8-19-3-1-2-13-31-19/h1-7,9,11-14,16H,15H2,(H2,30,32)(H2,33,34,35,36)
InChIKeyKNZBNTANJVZDOL-UHFFFAOYSA-N
XLogP4.42
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
CID 16040289
N-((4-((2-aminopyridin-4-yl)oxy)-3-fluorophenyl)carbamoyl)-2-(4-fluorophenyl)acetamide
CID 17748441
N-{4-[(2-amino-3-ethynylpyridin-4-yl)oxy]-3-fluorophenyl}-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218742
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 16223106
N-(4-{[2-amino-3-(3-aminoprop-1-yn-1-yl)pyridin-4-yl]oxy}-3-fluorophenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218739
N-[4-({2-amino-3-[(4-methylpiperazin-1-yl)methyl]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218738
N-(4-{[2-amino-3-(propan-2-yl)pyridin-4-yl]oxy}-3-fluorophenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218743
N-[4-[[2-amino-3-[2-(5-amino-2-pyridinyl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155534156
1-(3-fluoro-4-(2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081469
1-(3-fluoro-4-(3-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081477
N-(4-Fluorophenyl)-N'-[4-(2-aminopyridin-4-yloxy)-3-fluorophenyl]malonamide
CID 23153333

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 25195745) is N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#Cc1ccccn1.
What is the InChIKey of N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is KNZBNTANJVZDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O3/c28-18-6-4-17(5-7-18)15-25(35)34-27(36)33-20-9-11-24(22(29)16-20)37-23-12-14-32-26(30)21(23)10-8-19-3-1-2-13-31-19/h1-7,9,11-14,16H,15H2,(H2,30,32)(H2,33,34,35,36).
What are the key properties of N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 499.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-amino-3-(2-pyridin-2-ylethynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25195745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).