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

C31H29FN6O2 — CID 11852988

IUPAC4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(-n3ccnc3)cc2)c1=O
InChIInChI=1S/C31H29FN6O2/c1-31(2,3)21-10-8-20(9-11-21)29(39)36-25-7-5-6-24(27(25)32)26-18-37(4)30(40)28(35-26)34-22-12-14-23(15-13-22)38-17-16-33-19-38/h5-19H,1-4H3,(H,34,35)(H,36,39)
InChIKeyGITHKZNTKPPRKJ-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.07
Rot. Bonds6

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

4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11852988) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11852988
Molecular FormulaC31H29FN6O2
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(-n3ccnc3)cc2)c1=O
InChIInChI=1S/C31H29FN6O2/c1-31(2,3)21-10-8-20(9-11-21)29(39)36-25-7-5-6-24(27(25)32)26-18-37(4)30(40)28(35-26)34-22-12-14-23(15-13-22)38-17-16-33-19-38/h5-19H,1-4H3,(H,34,35)(H,36,39)
InChIKeyGITHKZNTKPPRKJ-UHFFFAOYSA-N
XLogP6.07
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11852988) is 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-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-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(-n3ccnc3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is GITHKZNTKPPRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-31(2,3)21-10-8-20(9-11-21)29(39)36-25-7-5-6-24(27(25)32)26-18-37(4)30(40)28(35-26)34-22-12-14-23(15-13-22)38-17-16-33-19-38/h5-19H,1-4H3,(H,34,35)(H,36,39).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[6-(4-imidazol-1-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 536.61 g/mol, XLogP of 6.07, 6 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-ylanilino)-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11852988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).