N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C22H23F3N6 — CID 155624576

IUPACN-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCCC5c4ccc(F)c(F)c4F)(C2)C3)cn1
InChIInChI=1S/C22H23F3N6/c1-13-8-30(12-26-13)22-9-21(10-22,11-22)28-20-27-19-15(4-2-3-7-31(19)29-20)14-5-6-16(23)18(25)17(14)24/h5-6,8,12,15H,2-4,7,9-11H2,1H3,(H,28,29)
InChIKeyPEMBCNFSHYYUPQ-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.26
Rot. Bonds4

About N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 155624576) has the molecular formula C22H23F3N6 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID155624576
Molecular FormulaC22H23F3N6
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCCC5c4ccc(F)c(F)c4F)(C2)C3)cn1
InChIInChI=1S/C22H23F3N6/c1-13-8-30(12-26-13)22-9-21(10-22,11-22)28-20-27-19-15(4-2-3-7-31(19)29-20)14-5-6-16(23)18(25)17(14)24/h5-6,8,12,15H,2-4,7,9-11H2,1H3,(H,28,29)
InChIKeyPEMBCNFSHYYUPQ-UHFFFAOYSA-N
XLogP4.26
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Related Compounds

(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
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488618
(8R)-8-(2,3-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143770147
(9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 157395219
(8S)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(2,3-difluorophenyl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 158081913
8-(2,3-difluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 25215016
9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606874
(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 159347322
8-(4-fluorophenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 121468437
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864433
8-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67324177
8-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857592

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-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 N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 155624576) is N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-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 N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-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 N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C23CC(Nc4nc5n(n4)CCCCC5c4ccc(F)c(F)c4F)(C2)C3)cn1.
What is the InChIKey of N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is PEMBCNFSHYYUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6/c1-13-8-30(12-26-13)22-9-21(10-22,11-22)28-20-27-19-15(4-2-3-7-31(19)29-20)14-5-6-16(23)18(25)17(14)24/h5-6,8,12,15H,2-4,7,9-11H2,1H3,(H,28,29).
What are the key properties of N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-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 428.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-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 155624576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).