N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H23F3N6O — CID 78891251

IUPACN-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCC2)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N6O/c16-15(17,18)11-22-5-3-6-23(9-8-22)14(25)19-10-13-21-20-12-4-1-2-7-24(12)13/h1-11H2,(H,19,25)
InChIKeyMRAOPFLLOLRKDW-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.39
Rot. Bonds3

About N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78891251) has the molecular formula C15H23F3N6O and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78891251
Molecular FormulaC15H23F3N6O
Molecular Weight360.38 g/mol
Exact Mass360.19
IUPAC NameN-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCC2)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N6O/c16-15(17,18)11-22-5-3-6-23(9-8-22)14(25)19-10-13-21-20-12-4-1-2-7-24(12)13/h1-11H2,(H,19,25)
InChIKeyMRAOPFLLOLRKDW-UHFFFAOYSA-N
XLogP1.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide 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 N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78891251) is N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(NCc1nnc2n1CCCC2)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MRAOPFLLOLRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O/c16-15(17,18)11-22-5-3-6-23(9-8-22)14(25)19-10-13-21-20-12-4-1-2-7-24(12)13/h1-11H2,(H,19,25).
What are the key properties of N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 360.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78891251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).