N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C22H18ClF3N6 — CID 46864913

IUPACN-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESFc1ccc(C2CCCCn3nc(Nc4cc(F)c(-n5cnc(Cl)c5)c(F)c4)nc32)cc1
InChIInChI=1S/C22H18ClF3N6/c23-19-11-31(12-27-19)20-17(25)9-15(10-18(20)26)28-22-29-21-16(3-1-2-8-32(21)30-22)13-4-6-14(24)7-5-13/h4-7,9-12,16H,1-3,8H2,(H,28,30)
InChIKeyUMENVUFCZBXBCO-UHFFFAOYSA-N
MW458.88 g/mol
LogP5.59
Rot. Bonds4

About N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 46864913) has the molecular formula C22H18ClF3N6 and a molecular weight of 458.88 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID46864913
Molecular FormulaC22H18ClF3N6
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESFc1ccc(C2CCCCn3nc(Nc4cc(F)c(-n5cnc(Cl)c5)c(F)c4)nc32)cc1
InChIInChI=1S/C22H18ClF3N6/c23-19-11-31(12-27-19)20-17(25)9-15(10-18(20)26)28-22-29-21-16(3-1-2-8-32(21)30-22)13-4-6-14(24)7-5-13/h4-7,9-12,16H,1-3,8H2,(H,28,30)
InChIKeyUMENVUFCZBXBCO-UHFFFAOYSA-N
XLogP5.59
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Related Compounds

2-(4-Chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 46864631
2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[3,4-b][1]benzazepine
CID 137174951
(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
(9R)-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 155164669
US11440915, Example 17
CID 142606859
US11440915, Example 21
CID 142606860
US11440915, Example 22
CID 142606879
US11440915, Example 18
CID 142606881
1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
CID 137174952
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-imidazol-1-ylphenyl)triazol-4-yl]methyl]cyclopropan-1-amine;hydrochloride
CID 177649182
(9R)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110055
(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-fluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110094

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 46864913) is N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Fc1ccc(C2CCCCn3nc(Nc4cc(F)c(-n5cnc(Cl)c5)c(F)c4)nc32)cc1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is UMENVUFCZBXBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6/c23-19-11-31(12-27-19)20-17(25)9-15(10-18(20)26)28-22-29-21-16(3-1-2-8-32(21)30-22)13-4-6-14(24)7-5-13/h4-7,9-12,16H,1-3,8H2,(H,28,30).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 458.88 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 46864913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).