4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C28H38F3N7O2 — CID 155269696

IUPAC4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C28H38F3N7O2/c1-3-19-15-20(38-17-21-5-6-22(18-38)36(21)2)7-8-24(19)34-27-33-16-23(28(29,30)31)26(35-27)32-10-4-11-37-12-14-40-13-9-25(37)39/h7-8,15-16,21-22H,3-6,9-14,17-18H2,1-2H3,(H2,32,33,34,35)/t21-,22+
InChIKeyUJLZEWNBSUYYQU-SZPZYZBQSA-N
MW561.65 g/mol
LogP4.14
Rot. Bonds9

About 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269696) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155269696
Molecular FormulaC28H38F3N7O2
Molecular Weight561.65 g/mol
Exact Mass561.30
IUPAC Name4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C28H38F3N7O2/c1-3-19-15-20(38-17-21-5-6-22(18-38)36(21)2)7-8-24(19)34-27-33-16-23(28(29,30)31)26(35-27)32-10-4-11-37-12-14-40-13-9-25(37)39/h7-8,15-16,21-22H,3-6,9-14,17-18H2,1-2H3,(H2,32,33,34,35)/t21-,22+
InChIKeyUJLZEWNBSUYYQU-SZPZYZBQSA-N
XLogP4.14
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269696) is 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.
What is the InChIKey of 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is UJLZEWNBSUYYQU-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H38F3N7O2/c1-3-19-15-20(38-17-21-5-6-22(18-38)36(21)2)7-8-24(19)34-27-33-16-23(28(29,30)31)26(35-27)32-10-4-11-37-12-14-40-13-9-25(37)39/h7-8,15-16,21-22H,3-6,9-14,17-18H2,1-2H3,(H2,32,33,34,35)/t21-,22+.
What are the key properties of 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 561.65 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).