4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide

C33H35FN6O3 — CID 11851775

IUPAC4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)c[nH]c3=O)cc2)CC1
InChIInChI=1S/C33H35FN6O3/c1-33(2,3)23-12-8-21(9-13-23)30(41)38-26-7-5-6-25(28(26)34)27-20-35-31(42)29(37-27)36-24-14-10-22(11-15-24)32(43)40-18-16-39(4)17-19-40/h5-15,20H,16-19H2,1-4H3,(H,35,42)(H,36,37)(H,38,41)
InChIKeyCXKXPDTTXFIBLA-UHFFFAOYSA-N
MW582.68 g/mol
LogP5.26
Rot. Bonds6

About 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (PubChem CID 11851775) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
PubChem CID11851775
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)c[nH]c3=O)cc2)CC1
InChIInChI=1S/C33H35FN6O3/c1-33(2,3)23-12-8-21(9-13-23)30(41)38-26-7-5-6-25(28(26)34)27-20-35-31(42)29(37-27)36-24-14-10-22(11-15-24)32(43)40-18-16-39(4)17-19-40/h5-15,20H,16-19H2,1-4H3,(H,35,42)(H,36,37)(H,38,41)
InChIKeyCXKXPDTTXFIBLA-UHFFFAOYSA-N
XLogP5.26
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (CID 11851775) is 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is CN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4F)c[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The InChIKey is CXKXPDTTXFIBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-33(2,3)23-12-8-21(9-13-23)30(41)38-26-7-5-6-25(28(26)34)27-20-35-31(42)29(37-27)36-24-14-10-22(11-15-24)32(43)40-18-16-39(4)17-19-40/h5-15,20H,16-19H2,1-4H3,(H,35,42)(H,36,37)(H,38,41).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide has a molecular weight of 582.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[5-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 11851775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).