4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide

C32H31FN6O2 — CID 66895386

IUPAC4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(Cn3ccnc3)cc2)c1=O
InChIInChI=1S/C32H31FN6O2/c1-32(2,3)23-12-10-22(11-13-23)30(40)37-26-7-5-6-25(28(26)33)27-19-38(4)31(41)29(36-27)35-24-14-8-21(9-15-24)18-39-17-16-34-20-39/h5-17,19-20H,18H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyJIUYVCVDLLKMLO-UHFFFAOYSA-N
MW550.64 g/mol
LogP6.12
Rot. Bonds7

About 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 66895386) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID66895386
Molecular FormulaC32H31FN6O2
Molecular Weight550.64 g/mol
Exact Mass550.25
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(Cn3ccnc3)cc2)c1=O
InChIInChI=1S/C32H31FN6O2/c1-32(2,3)23-12-10-22(11-13-23)30(40)37-26-7-5-6-25(28(26)33)27-19-38(4)31(41)29(36-27)35-24-14-8-21(9-15-24)18-39-17-16-34-20-39/h5-17,19-20H,18H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyJIUYVCVDLLKMLO-UHFFFAOYSA-N
XLogP6.12
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Agi-5198
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8-(2-Fluoro-phenyl)-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22224657
N-[4-(1H-imidazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 1508858
analog of CK 3197
CID 10023912
N-[2-(Diethylamino)ethyl]-4-(1H-imidazol-1-yl)-N-(1naphthalenyl)benzamide
CID 14664362
4-Ethyl-1,3-dihydro-5-[4-(2-methyl-1H-imidazol-1-yl) benzoyl]-1-(1-oxo-2-phenylethyl)-2H-imidazol-2-one
CID 15169592
N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)benzamide
CID 15293018
8-(3-Fluoro-phenyl)-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo [b][1,4]diazepin-2-one
CID 22224729
8-(4-Fluoro-phenyl)-4-(3-imidazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22224852
1-Methyl-5-(2-methyl-5-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenylcarbamoyl]-phenylethynyl)-1H-imidazole-2-carboxylic acid amide
CID 24862886
4-methyl-3-((1-methyl-1H-imidazol-5-yl)ethynyl)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24863033

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (CID 66895386) is 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(Cn3ccnc3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is JIUYVCVDLLKMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-32(2,3)23-12-10-22(11-13-23)30(40)37-26-7-5-6-25(28(26)33)27-19-38(4)31(41)29(36-27)35-24-14-8-21(9-15-24)18-39-17-16-34-20-39/h5-17,19-20H,18H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 550.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[6-[4-(imidazol-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 66895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).