N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide

C21H17Cl2FN4O2 — CID 89218764

IUPACN-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
SMILESCCC#Cc1cc(N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-2-3-4-12-7-14(25)9-15(8-12)30-19-16(22)6-5-13(17(19)24)10-26-21(29)18-20(23)28-11-27-18/h5-9,11H,2,10,25H2,1H3,(H,26,29)(H,27,28)
InChIKeyBEANTGATZOFSQH-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.92
Rot. Bonds5

About N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide

N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide (PubChem CID 89218764) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
PubChem CID89218764
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC NameN-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
SMILESCCC#Cc1cc(N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-2-3-4-12-7-14(25)9-15(8-12)30-19-16(22)6-5-13(17(19)24)10-26-21(29)18-20(23)28-11-27-18/h5-9,11H,2,10,25H2,1H3,(H,26,29)(H,27,28)
InChIKeyBEANTGATZOFSQH-UHFFFAOYSA-N
XLogP4.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-amino-5-methoxyphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218680
N-[[3-[(4-amino-6-chloro-2-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218707
5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 25128104
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 89218724
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 89218499
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide
CID 89218467
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
CID 89218682
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide (CID 89218764) is N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide is CCC#Cc1cc(N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1.
What is the InChIKey of N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide?
The InChIKey is BEANTGATZOFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-2-3-4-12-7-14(25)9-15(8-12)30-19-16(22)6-5-13(17(19)24)10-26-21(29)18-20(23)28-11-27-18/h5-9,11H,2,10,25H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide?
N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide has a molecular weight of 447.30 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 89218764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).