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

C33H34FN5O4 — CID 11852675

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c1=O
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)23-12-8-21(9-13-23)30(40)37-26-7-5-6-25(28(26)34)27-20-38(4)32(42)29(36-27)35-24-14-10-22(11-15-24)31(41)39-16-18-43-19-17-39/h5-15,20H,16-19H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyHDJGEKAEVPTHNT-UHFFFAOYSA-N
MW583.66 g/mol
LogP5.35
Rot. Bonds6

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

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 11852675) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID11852675
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c1=O
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)23-12-8-21(9-13-23)30(40)37-26-7-5-6-25(28(26)34)27-20-38(4)32(42)29(36-27)35-24-14-10-22(11-15-24)31(41)39-16-18-43-19-17-39/h5-15,20H,16-19H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyHDJGEKAEVPTHNT-UHFFFAOYSA-N
XLogP5.35
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 11852675) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is HDJGEKAEVPTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-33(2,3)23-12-8-21(9-13-23)30(40)37-26-7-5-6-25(28(26)34)27-20-38(4)32(42)29(36-27)35-24-14-10-22(11-15-24)31(41)39-16-18-43-19-17-39/h5-15,20H,16-19H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 583.66 g/mol, XLogP of 5.35, 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-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11852675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).