4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide

C33H30F2N6O2 — CID 142299295

IUPAC4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1C(=O)NC(Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C33H30F2N6O2/c1-21(2)43-31-18-25(39-32(36)29-5-3-4-14-38-29)11-13-27(31)33(42)40-30(19-41-16-15-37-20-41)26-12-8-23(17-28(26)35)22-6-9-24(34)10-7-22/h3-18,20-21,30H,19H2,1-2H3,(H2,36,39)(H,40,42)
InChIKeyVYAQIVMGWLMLJB-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.22
Rot. Bonds10

About 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide

4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide (PubChem CID 142299295) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide
PubChem CID142299295
Molecular FormulaC33H30F2N6O2
Molecular Weight580.64 g/mol
Exact Mass580.24
IUPAC Name4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1C(=O)NC(Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C33H30F2N6O2/c1-21(2)43-31-18-25(39-32(36)29-5-3-4-14-38-29)11-13-27(31)33(42)40-30(19-41-16-15-37-20-41)26-12-8-23(17-28(26)35)22-6-9-24(34)10-7-22/h3-18,20-21,30H,19H2,1-2H3,(H2,36,39)(H,40,42)
InChIKeyVYAQIVMGWLMLJB-UHFFFAOYSA-N
XLogP6.22
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.22
H-Bond Donors ≤ 52
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

N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 138697326
2-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-phenylbenzamide
CID 47036680
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
2-cyclobutyloxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 71875442
2-cyclobutyloxy-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 97088063
N'-[4-(3-chloro-5-phenylphenyl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;trihydrochloride
CID 90665231
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
CID 70156369
N-(2-imidazol-1-yl-1-phenylethyl)-4-pyridin-4-ylbenzamide
CID 68512339

Frequently Asked Questions

What is the IUPAC name of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide (CID 142299295) is 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1C(=O)NC(Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?
The InChIKey is VYAQIVMGWLMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-21(2)43-31-18-25(39-32(36)29-5-3-4-14-38-29)11-13-27(31)33(42)40-30(19-41-16-15-37-20-41)26-12-8-23(17-28(26)35)22-6-9-24(34)10-7-22/h3-18,20-21,30H,19H2,1-2H3,(H2,36,39)(H,40,42).
What are the key properties of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?
4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide has a molecular weight of 580.64 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 142299295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).