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

C23H19F2N5O3 — CID 25196402

IUPACN-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIInChI=1S/C23H19F2N5O3/c24-15-5-3-14(4-6-15)12-21(31)30-23(32)29-16-7-8-20(18(25)13-16)33-19-9-11-28-22(27)17(19)2-1-10-26/h3-9,11,13H,10,12,26H2,(H2,27,28)(H2,29,30,31,32)
InChIKeyNDRBDNKFYLWQEU-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.94
Rot. Bonds5

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

N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25196402) has the molecular formula C23H19F2N5O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID25196402
Molecular FormulaC23H19F2N5O3
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC NameN-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N
InChIInChI=1S/C23H19F2N5O3/c24-15-5-3-14(4-6-15)12-21(31)30-23(32)29-16-7-8-20(18(25)13-16)33-19-9-11-28-22(27)17(19)2-1-10-26/h3-9,11,13H,10,12,26H2,(H2,27,28)(H2,29,30,31,32)
InChIKeyNDRBDNKFYLWQEU-UHFFFAOYSA-N
XLogP2.94
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 25196402) is N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is NCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N.
What is the InChIKey of N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is NDRBDNKFYLWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3/c24-15-5-3-14(4-6-15)12-21(31)30-23(32)29-16-7-8-20(18(25)13-16)33-19-9-11-28-22(27)17(19)2-1-10-26/h3-9,11,13H,10,12,26H2,(H2,27,28)(H2,29,30,31,32).
What are the key properties of N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[2-amino-3-(3-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 451.43 g/mol, XLogP of 2.94, 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-aminoprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25196402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).