N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C23H18F2N4O4 — CID 25196404

IUPACN-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO
InChIInChI=1S/C23H18F2N4O4/c24-15-5-3-14(4-6-15)12-21(31)29-23(32)28-16-7-8-20(18(25)13-16)33-19-9-10-27-22(26)17(19)2-1-11-30/h3-10,13,30H,11-12H2,(H2,26,27)(H2,28,29,31,32)
InChIKeyHGHDKUIVPHCCKQ-UHFFFAOYSA-N
MW452.42 g/mol
LogP2.97
Rot. Bonds5

About N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25196404) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID25196404
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC NameN-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO
InChIInChI=1S/C23H18F2N4O4/c24-15-5-3-14(4-6-15)12-21(31)29-23(32)28-16-7-8-20(18(25)13-16)33-19-9-10-27-22(26)17(19)2-1-11-30/h3-10,13,30H,11-12H2,(H2,26,27)(H2,28,29,31,32)
InChIKeyHGHDKUIVPHCCKQ-UHFFFAOYSA-N
XLogP2.97
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Altiratinib
CID 54576299
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
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
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-(hydroxymethyl)-4-pyridinyl)oxy)-3-fluorophenyl)-1-(4-fluorophenyl)-1,2-dihydro-2-oxo-3-pyridinecarboxamide
CID 25218741
N-(4-{[2-amino-3-(3-hydroxyprop-1-yn-1-yl)pyridin-4-yl]oxy}-3-fluorophenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218740
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
1-(4-Ethyl-2-pyridinyl)-3-(4-phenylmethoxyphenyl)urea
CID 2811862
1-(3-fluoro-4-(3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081475
N-(4-Fluorophenyl)-N'-[4-(2-aminopyridin-4-yloxy)-3-fluorophenyl]malonamide
CID 23153333
1-(4-(2-Amino-3-(2-(pyridin-2-yl)ethynyl)pyridin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 25195745

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 25196404) is N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO.
What is the InChIKey of N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HGHDKUIVPHCCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c24-15-5-3-14(4-6-15)12-21(31)29-23(32)28-16-7-8-20(18(25)13-16)33-19-9-10-27-22(26)17(19)2-1-11-30/h3-10,13,30H,11-12H2,(H2,26,27)(H2,28,29,31,32).
What are the key properties of N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 452.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-amino-3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25196404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).