N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide

C32H32F2N6O — CID 166811730

IUPACN'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide
SMILESCCN(/C(C)=N/c1ccc2cc(-c3ncn(-c4ccc(OC(C)(F)F)cc4)n3)ccc2n1)c1ccccc1C(C)C
InChIInChI=1S/C32H32F2N6O/c1-6-39(29-10-8-7-9-27(29)21(2)3)22(4)36-30-18-12-23-19-24(11-17-28(23)37-30)31-35-20-40(38-31)25-13-15-26(16-14-25)41-32(5,33)34/h7-21H,6H2,1-5H3/b36-22+
InChIKeyMHRNYMMTBJUEOI-HPNXWYHWSA-N
MW554.65 g/mol
LogP8.17
Rot. Bonds8

About N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide

N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide (PubChem CID 166811730) has the molecular formula C32H32F2N6O and a molecular weight of 554.65 g/mol. Its IUPAC name is N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide.

Molecular Properties

Compound NameN'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide
PubChem CID166811730
Molecular FormulaC32H32F2N6O
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC NameN'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide
SMILESCCN(/C(C)=N/c1ccc2cc(-c3ncn(-c4ccc(OC(C)(F)F)cc4)n3)ccc2n1)c1ccccc1C(C)C
InChIInChI=1S/C32H32F2N6O/c1-6-39(29-10-8-7-9-27(29)21(2)3)22(4)36-30-18-12-23-19-24(11-17-28(23)37-30)31-35-20-40(38-31)25-13-15-26(16-14-25)41-32(5,33)34/h7-21H,6H2,1-5H3/b36-22+
InChIKeyMHRNYMMTBJUEOI-HPNXWYHWSA-N
XLogP8.17
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-difluorophenoxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 11610032
6-(2,6-Difluorophenoxy)-N-(1-methyl-pyrazol-3-yl)-quinazolin-4-yl-amine
CID 23160266
N-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222977
N-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57400855
US10307425, Example 16
CID 122443093
6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
CID 73293716
N-butyl-6-methoxy-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-amine
CID 44294616
US10307425, Example 43
CID 86342145
1-(2,4-dimethylphenyl)-N-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1975714
6-[(1-Tert-butyl-1,2,3,4-tetrazol-5-YL)[4-(4-methoxyphenyl)piperazin-1-YL]methyl]quinoline
CID 3193627
6-[(1-Isopropyl-1,2,3,4-tetrazol-5-YL)[4-(4-methoxyphenyl)piperazin-1-YL]methyl]quinoline
CID 3213532
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360411

Frequently Asked Questions

What is the IUPAC name of N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide?
The IUPAC name of N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide (CID 166811730) is N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide.
What is the SMILES notation for N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide?
The canonical SMILES for N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide is CCN(/C(C)=N/c1ccc2cc(-c3ncn(-c4ccc(OC(C)(F)F)cc4)n3)ccc2n1)c1ccccc1C(C)C.
What is the InChIKey of N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide?
The InChIKey is MHRNYMMTBJUEOI-HPNXWYHWSA-N. The full InChI is InChI=1S/C32H32F2N6O/c1-6-39(29-10-8-7-9-27(29)21(2)3)22(4)36-30-18-12-23-19-24(11-17-28(23)37-30)31-35-20-40(38-31)25-13-15-26(16-14-25)41-32(5,33)34/h7-21H,6H2,1-5H3/b36-22+.
What are the key properties of N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide?
N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide has a molecular weight of 554.65 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[1-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-triazol-3-yl]quinolin-2-yl]-N-ethyl-N-(2-propan-2-ylphenyl)ethanimidamide is sourced from PubChem (CID 166811730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).