4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

C33H34FN5O4 — CID 24901228

IUPAC4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)24-11-8-21(9-12-24)30(40)37-26-7-5-6-25(29(26)34)23-18-27(32(42)38(4)20-23)36-28-13-10-22(19-35-28)31(41)39-14-16-43-17-15-39/h5-13,18-20H,14-17H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyVKXDLPDSXSCLNR-UHFFFAOYSA-N
MW583.66 g/mol
LogP5.35
Rot. Bonds6

About 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 24901228) 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-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID24901228
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)24-11-8-21(9-12-24)30(40)37-26-7-5-6-25(29(26)34)23-18-27(32(42)38(4)20-23)36-28-13-10-22(19-35-28)31(41)39-14-16-43-17-15-39/h5-13,18-20H,14-17H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyVKXDLPDSXSCLNR-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-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 24901228) is 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is VKXDLPDSXSCLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-33(2,3)24-11-8-21(9-12-24)30(40)37-26-7-5-6-25(29(26)34)23-18-27(32(42)38(4)20-23)36-28-13-10-22(19-35-28)31(41)39-14-16-43-17-15-39/h5-13,18-20H,14-17H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]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-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 24901228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).