[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate

C28H22F3N5O3 — CID 118125126

IUPAC[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate
SMILESO=C(O[C@@H]1CNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N(C(=O)Nc2ccccn2)C1)c1ccccc1
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)20-10-6-9-19(15-20)22-12-13-23-25(34-22)36(27(38)35-24-11-4-5-14-32-24)17-21(16-33-23)39-26(37)18-7-2-1-3-8-18/h1-15,21,33H,16-17H2,(H,32,35,38)/t21-/m1/s1
InChIKeyLGPJTVUDSFPHBV-OAQYLSRUSA-N
MW533.51 g/mol
LogP5.85
Rot. Bonds4

About [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate

[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate (PubChem CID 118125126) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate
PubChem CID118125126
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC Name[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate
SMILESO=C(O[C@@H]1CNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N(C(=O)Nc2ccccn2)C1)c1ccccc1
InChIInChI=1S/C28H22F3N5O3/c29-28(30,31)20-10-6-9-19(15-20)22-12-13-23-25(34-22)36(27(38)35-24-11-4-5-14-32-24)17-21(16-33-23)39-26(37)18-7-2-1-3-8-18/h1-15,21,33H,16-17H2,(H,32,35,38)/t21-/m1/s1
InChIKeyLGPJTVUDSFPHBV-OAQYLSRUSA-N
XLogP5.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate?
The IUPAC name of [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate (CID 118125126) is [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate.
What is the SMILES notation for [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate?
The canonical SMILES for [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate is O=C(O[C@@H]1CNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N(C(=O)Nc2ccccn2)C1)c1ccccc1.
What is the InChIKey of [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate?
The InChIKey is LGPJTVUDSFPHBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c29-28(30,31)20-10-6-9-19(15-20)22-12-13-23-25(34-22)36(27(38)35-24-11-4-5-14-32-24)17-21(16-33-23)39-26(37)18-7-2-1-3-8-18/h1-15,21,33H,16-17H2,(H,32,35,38)/t21-/m1/s1.
What are the key properties of [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate?
[(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate has a molecular weight of 533.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(pyridin-2-ylcarbamoyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-3-yl] benzoate is sourced from PubChem (CID 118125126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).