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

C34H36FN5O4 — CID 11852770

IUPAC4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)c(F)c2)n1
InChIInChI=1S/C34H36FN5O4/c1-21-25(7-6-8-28(21)38-31(41)22-9-11-23(12-10-22)34(2,3)4)29-20-39(5)33(43)30(37-29)36-24-13-14-26(27(35)19-24)32(42)40-15-17-44-18-16-40/h6-14,19-20H,15-18H2,1-5H3,(H,36,37)(H,38,41)
InChIKeyYQNAMOGJSJOEQL-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.66
Rot. Bonds6

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

4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11852770) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11852770
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)c(F)c2)n1
InChIInChI=1S/C34H36FN5O4/c1-21-25(7-6-8-28(21)38-31(41)22-9-11-23(12-10-22)34(2,3)4)29-20-39(5)33(43)30(37-29)36-24-13-14-26(27(35)19-24)32(42)40-15-17-44-18-16-40/h6-14,19-20H,15-18H2,1-5H3,(H,36,37)(H,38,41)
InChIKeyYQNAMOGJSJOEQL-UHFFFAOYSA-N
XLogP5.66
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.66
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-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11852770) is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)c(F)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is YQNAMOGJSJOEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-21-25(7-6-8-28(21)38-31(41)22-9-11-23(12-10-22)34(2,3)4)29-20-39(5)33(43)30(37-29)36-24-13-14-26(27(35)19-24)32(42)40-15-17-44-18-16-40/h6-14,19-20H,15-18H2,1-5H3,(H,36,37)(H,38,41).
What are the key properties of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 597.69 g/mol, XLogP of 5.66, 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-[3-[6-[3-fluoro-4-(morpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11852770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).