2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

C23H17Cl2F4N5O4 — CID 86644951

IUPAC2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(Oc2c(Cl)ccc(CNC(=O)c3nc(N)[nH]c3Cl)c2F)cc(C2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16Cl2FN5O2.C2HF3O2/c22-15-4-3-12(9-27-20(30)17-19(23)29-21(26)28-17)16(24)18(15)31-14-6-10(8-25)5-13(7-14)11-1-2-11;3-2(4,5)1(6)7/h3-7,11H,1-2,9H2,(H,27,30)(H3,26,28,29);(H,6,7)
InChIKeyRRZDRGINMAGMLK-UHFFFAOYSA-N
MW574.32 g/mol
LogP5.54
Rot. Bonds6

About 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86644951) has the molecular formula C23H17Cl2F4N5O4 and a molecular weight of 574.32 g/mol. Its IUPAC name is 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86644951
Molecular FormulaC23H17Cl2F4N5O4
Molecular Weight574.32 g/mol
Exact Mass573.06
IUPAC Name2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(Oc2c(Cl)ccc(CNC(=O)c3nc(N)[nH]c3Cl)c2F)cc(C2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16Cl2FN5O2.C2HF3O2/c22-15-4-3-12(9-27-20(30)17-19(23)29-21(26)28-17)16(24)18(15)31-14-6-10(8-25)5-13(7-14)11-1-2-11;3-2(4,5)1(6)7/h3-7,11H,1-2,9H2,(H,27,30)(H3,26,28,29);(H,6,7)
InChIKeyRRZDRGINMAGMLK-UHFFFAOYSA-N
XLogP5.54
TPSA154.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.32
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
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]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943
5-chloro-N-[[4-chloro-3-(2,5-dichloro-3-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589378
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 86644951) is 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(Oc2c(Cl)ccc(CNC(=O)c3nc(N)[nH]c3Cl)c2F)cc(C2CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRZDRGINMAGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2.C2HF3O2/c22-15-4-3-12(9-27-20(30)17-19(23)29-21(26)28-17)16(24)18(15)31-14-6-10(8-25)5-13(7-14)11-1-2-11;3-2(4,5)1(6)7/h3-7,11H,1-2,9H2,(H,27,30)(H3,26,28,29);(H,6,7).
What are the key properties of 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.32 g/mol, XLogP of 5.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-[[4-chloro-3-(3-cyano-5-cyclopropylphenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).