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

C34H36FN5O4 — CID 68856666

IUPAC4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide
SMILESCc1[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cn2)cc1-c1cc(F)cc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C34H36FN5O4/c1-20-26(16-25(35)17-28(20)39-31(41)22-6-9-24(10-7-22)34(3,4)5)27-18-29(32(42)37-21(27)2)38-30-11-8-23(19-36-30)33(43)40-12-14-44-15-13-40/h6-11,16-19H,12-15H2,1-5H3,(H,36,38)(H,37,42)(H,39,41)
InChIKeyMBNSPHOQCIUZAS-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.96
Rot. Bonds6

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

4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide (PubChem CID 68856666) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide
PubChem CID68856666
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide
SMILESCc1[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cn2)cc1-c1cc(F)cc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C34H36FN5O4/c1-20-26(16-25(35)17-28(20)39-31(41)22-6-9-24(10-7-22)34(3,4)5)27-18-29(32(42)37-21(27)2)38-30-11-8-23(19-36-30)33(43)40-12-14-44-15-13-40/h6-11,16-19H,12-15H2,1-5H3,(H,36,38)(H,37,42)(H,39,41)
InChIKeyMBNSPHOQCIUZAS-UHFFFAOYSA-N
XLogP5.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.96
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-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide (CID 68856666) is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide is Cc1[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cn2)cc1-c1cc(F)cc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide?
The InChIKey is MBNSPHOQCIUZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-20-26(16-25(35)17-28(20)39-31(41)22-6-9-24(10-7-22)34(3,4)5)27-18-29(32(42)37-21(27)2)38-30-11-8-23(19-36-30)33(43)40-12-14-44-15-13-40/h6-11,16-19H,12-15H2,1-5H3,(H,36,38)(H,37,42)(H,39,41).
What are the key properties of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide has a molecular weight of 597.69 g/mol, XLogP of 5.96, 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-[5-fluoro-2-methyl-3-[2-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide is sourced from PubChem (CID 68856666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).