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

C33H36FN5O3 — CID 24901368

IUPAC4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(F)cc1-c1cc(Nc2ccc(N3CCOCC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C33H36FN5O3/c1-21-27(17-25(34)18-28(21)37-31(40)22-6-8-24(9-7-22)33(2,3)4)23-16-29(32(41)38(5)20-23)36-30-11-10-26(19-35-30)39-12-14-42-15-13-39/h6-11,16-20H,12-15H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyNNTPPQMFPMLZGU-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.02
Rot. Bonds6

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

4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 24901368) has the molecular formula C33H36FN5O3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID24901368
Molecular FormulaC33H36FN5O3
Molecular Weight569.68 g/mol
Exact Mass569.28
IUPAC Name4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(F)cc1-c1cc(Nc2ccc(N3CCOCC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C33H36FN5O3/c1-21-27(17-25(34)18-28(21)37-31(40)22-6-8-24(9-7-22)33(2,3)4)23-16-29(32(41)38(5)20-23)36-30-11-10-26(19-35-30)39-12-14-42-15-13-39/h6-11,16-20H,12-15H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyNNTPPQMFPMLZGU-UHFFFAOYSA-N
XLogP6.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.02
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-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 24901368) is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(F)cc1-c1cc(Nc2ccc(N3CCOCC3)cn2)c(=O)n(C)c1.
What is the InChIKey of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is NNTPPQMFPMLZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3/c1-21-27(17-25(34)18-28(21)37-31(40)22-6-8-24(9-7-22)33(2,3)4)23-16-29(32(41)38(5)20-23)36-30-11-10-26(19-35-30)39-12-14-42-15-13-39/h6-11,16-20H,12-15H2,1-5H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide?
4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 569.68 g/mol, XLogP of 6.02, 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-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 24901368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).