(9R)-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 142606857

IUPAC(9R)-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
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(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)/t15-,21?,22?/m1/s1
InChIKeyPEMBCNFSHYYUPQ-IYJORBIASA-N
MW428.46 g/mol
LogP4.26
Rot. Bonds4

About (9R)-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

(9R)-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 142606857) has the molecular formula C22H23F3N6 and a molecular weight of 428.46 g/mol. Its IUPAC name is (9R)-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 Name(9R)-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 CID142606857
Molecular FormulaC22H23F3N6
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name(9R)-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
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(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)/t15-,21?,22?/m1/s1
InChIKeyPEMBCNFSHYYUPQ-IYJORBIASA-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 (9R)-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

(9S)-9-(3-chloro-5-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606858
(9R)-9-(3-chloro-5-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606862
(9R)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606863
(9S)-9-(3,4-difluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606877
(9S)-9-(3,4-difluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606880
(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606884
(9R)-9-(3,4-difluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606886
(9R)-9-(3-chloro-5-fluorophenyl)-N-[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606887
(9S)-9-(4-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606891
(9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606893
(9R)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606894
(9S)-9-(3-chloro-5-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 142606895

Frequently Asked Questions

What is the IUPAC name of (9R)-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 (9R)-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 142606857) is (9R)-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 (9R)-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 (9R)-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)CCCC[C@@H]5c4ccc(F)c(F)c4F)(C2)C3)cn1.
What is the InChIKey of (9R)-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-IYJORBIASA-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)/t15-,21?,22?/m1/s1.
What are the key properties of (9R)-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?
(9R)-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 (9R)-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 142606857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).