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

C32H32FN5O4 — CID 11851578

IUPAC4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3c[nH]c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2F)cc1
InChIInChI=1S/C32H32FN5O4/c1-32(2,3)22-11-7-20(8-12-22)29(39)37-25-6-4-5-24(27(25)33)26-19-34-30(40)28(36-26)35-23-13-9-21(10-14-23)31(41)38-15-17-42-18-16-38/h4-14,19H,15-18H2,1-3H3,(H,34,40)(H,35,36)(H,37,39)
InChIKeyNWWIIAFCGGIWMM-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.34
Rot. Bonds6

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

4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (PubChem CID 11851578) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
PubChem CID11851578
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3c[nH]c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2F)cc1
InChIInChI=1S/C32H32FN5O4/c1-32(2,3)22-11-7-20(8-12-22)29(39)37-25-6-4-5-24(27(25)33)26-19-34-30(40)28(36-26)35-23-13-9-21(10-14-23)31(41)38-15-17-42-18-16-38/h4-14,19H,15-18H2,1-3H3,(H,34,40)(H,35,36)(H,37,39)
InChIKeyNWWIIAFCGGIWMM-UHFFFAOYSA-N
XLogP5.34
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.34
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-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (CID 11851578) is 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3c[nH]c(=O)c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The InChIKey is NWWIIAFCGGIWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-32(2,3)22-11-7-20(8-12-22)29(39)37-25-6-4-5-24(27(25)33)26-19-34-30(40)28(36-26)35-23-13-9-21(10-14-23)31(41)38-15-17-42-18-16-38/h4-14,19H,15-18H2,1-3H3,(H,34,40)(H,35,36)(H,37,39).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide has a molecular weight of 569.64 g/mol, XLogP of 5.34, 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-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 11851578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).