N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

C33H31FN6O — CID 142694479

IUPACN-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(N(F)c2cccc(C(C)(C)C)c2)n3C)ccn1
InChIInChI=1S/C33H31FN6O/c1-22-31(23-10-7-6-8-11-23)36-21-39(22)30-20-27(16-17-35-30)41-26-14-15-29-28(19-26)37-32(38(29)5)40(34)25-13-9-12-24(18-25)33(2,3)4/h6-21H,1-5H3
InChIKeyXOLBKSWSCCEHFS-UHFFFAOYSA-N
MW546.65 g/mol
LogP8.24
Rot. Bonds6

About N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 142694479) has the molecular formula C33H31FN6O and a molecular weight of 546.65 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID142694479
Molecular FormulaC33H31FN6O
Molecular Weight546.65 g/mol
Exact Mass546.25
IUPAC NameN-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(N(F)c2cccc(C(C)(C)C)c2)n3C)ccn1
InChIInChI=1S/C33H31FN6O/c1-22-31(23-10-7-6-8-11-23)36-21-39(22)30-20-27(16-17-35-30)41-26-14-15-29-28(19-26)37-32(38(29)5)40(34)25-13-9-12-24(18-25)33(2,3)4/h6-21H,1-5H3
InChIKeyXOLBKSWSCCEHFS-UHFFFAOYSA-N
XLogP8.24
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Crenolanib
CID 10366136
Raf265
CID 11656518
CP-673451
CID 10158940
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064750
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544
N-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568594
N-[4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568659
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790029
1-(1,3-Benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole
CID 146315994
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (CID 142694479) is N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is Cc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(N(F)c2cccc(C(C)(C)C)c2)n3C)ccn1.
What is the InChIKey of N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is XOLBKSWSCCEHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O/c1-22-31(23-10-7-6-8-11-23)36-21-39(22)30-20-27(16-17-35-30)41-26-14-15-29-28(19-26)37-32(38(29)5)40(34)25-13-9-12-24(18-25)33(2,3)4/h6-21H,1-5H3.
What are the key properties of N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 546.65 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 142694479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).