(9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C25H29F3N6 — CID 142606860

About (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 142606860) has the molecular formula C25H29F3N6 and a molecular weight of 470.54 g/mol. Its IUPAC name is (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 142606860
• Molecular Formula: C25H29F3N6
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.24
• IUPAC Name: (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4F)(CC2)CC3)cn1
• InChI: InChI=1S/C25H29F3N6/c1-16-14-33(15-29-16)25-10-7-24(8-11-25,9-12-25)31-23-30-22-18(4-2-3-13-34(22)32-23)17-5-6-19(26)21(28)20(17)27/h5-6,14-15,18H,2-4,7-13H2,1H3,(H,31,32)/t18-,24?,25?/m1/s1
• InChIKey: GCMLTSAKXNNCAR-SGAUDOEVSA-N
• XLogP: 5.43
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The IUPAC name of (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 142606860) is (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

What is the SMILES notation for (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4F)(CC2)CC3)cn1.

What is the InChIKey of (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The InChIKey is GCMLTSAKXNNCAR-SGAUDOEVSA-N. The full InChI is InChI=1S/C25H29F3N6/c1-16-14-33(15-29-16)25-10-7-24(8-11-25,9-12-25)31-23-30-22-18(4-2-3-13-34(22)32-23)17-5-6-19(26)21(28)20(17)27/h5-6,14-15,18H,2-4,7-13H2,1H3,(H,31,32)/t18-,24?,25?/m1/s1.

What are the key properties of (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

(9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 470.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 142606860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).