5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide

C30H30FN5O3 — CID 68605277

IUPAC5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C30H30FN5O3/c1-17-21(7-6-8-24(17)35-28(38)18-9-11-19(12-10-18)30(2,3)4)25-16-36(5)29(39)27(34-25)33-20-13-14-23(31)22(15-20)26(32)37/h6-16H,1-5H3,(H2,32,37)(H,33,34)(H,35,38)
InChIKeyNLQGFGJCEILVAK-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.29
Rot. Bonds6

About 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide

5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide (PubChem CID 68605277) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
PubChem CID68605277
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C30H30FN5O3/c1-17-21(7-6-8-24(17)35-28(38)18-9-11-19(12-10-18)30(2,3)4)25-16-36(5)29(39)27(34-25)33-20-13-14-23(31)22(15-20)26(32)37/h6-16H,1-5H3,(H2,32,37)(H,33,34)(H,35,38)
InChIKeyNLQGFGJCEILVAK-UHFFFAOYSA-N
XLogP5.29
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
CID 143293267
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11852476
N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728910
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[(1-oxidopyridin-1-ium-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895532
4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729009
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894885

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide?
The IUPAC name of 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide (CID 68605277) is 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide.
What is the SMILES notation for 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide?
The canonical SMILES for 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)c(C(N)=O)c2)n1.
What is the InChIKey of 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide?
The InChIKey is NLQGFGJCEILVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-17-21(7-6-8-24(17)35-28(38)18-9-11-19(12-10-18)30(2,3)4)25-16-36(5)29(39)27(34-25)33-20-13-14-23(31)22(15-20)26(32)37/h6-16H,1-5H3,(H2,32,37)(H,33,34)(H,35,38).
What are the key properties of 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide?
5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide has a molecular weight of 527.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide is sourced from PubChem (CID 68605277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).