4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one

C17H17F3N4O — CID 24733273

IUPAC4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccccn1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)13-4-5-15(22-11-13)23-8-6-16(25)24(10-9-23)12-14-3-1-2-7-21-14/h1-5,7,11H,6,8-10,12H2
InChIKeyUNDRWWHYPVKPMN-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.73
Rot. Bonds3

About 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one

4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one (PubChem CID 24733273) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
PubChem CID24733273
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccccn1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)13-4-5-15(22-11-13)23-8-6-16(25)24(10-9-23)12-14-3-1-2-7-21-14/h1-5,7,11H,6,8-10,12H2
InChIKeyUNDRWWHYPVKPMN-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one (CID 24733273) is 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one is O=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is UNDRWWHYPVKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)13-4-5-15(22-11-13)23-8-6-16(25)24(10-9-23)12-14-3-1-2-7-21-14/h1-5,7,11H,6,8-10,12H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 350.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).