(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

C22H24ClFN6 — CID 142606895

IUPAC(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
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIInChI=1S/C22H24ClFN6/c1-14-9-29(13-25-14)22-10-21(11-22,12-22)27-20-26-19-18(4-2-3-5-30(19)28-20)15-6-16(23)8-17(24)7-15/h6-9,13,18H,2-5,10-12H2,1H3,(H,27,28)/t18-,21?,22?/m0/s1
InChIKeyZOYWVBKIJSBNDB-XTWGIRIWSA-N
MW426.93 g/mol
LogP4.64
Rot. Bonds4

About (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

(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 (PubChem CID 142606895) has the molecular formula C22H24ClFN6 and a molecular weight of 426.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142606895
Molecular FormulaC22H24ClFN6
Molecular Weight426.93 g/mol
Exact Mass426.17
IUPAC Name(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
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIInChI=1S/C22H24ClFN6/c1-14-9-29(13-25-14)22-10-21(11-22,12-22)27-20-26-19-18(4-2-3-5-30(19)28-20)15-6-16(23)8-17(24)7-15/h6-9,13,18H,2-5,10-12H2,1H3,(H,27,28)/t18-,21?,22?/m0/s1
InChIKeyZOYWVBKIJSBNDB-XTWGIRIWSA-N
XLogP4.64
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
(9R)-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 142606896

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1.
What is the InChIKey of (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?
The InChIKey is ZOYWVBKIJSBNDB-XTWGIRIWSA-N. The full InChI is InChI=1S/C22H24ClFN6/c1-14-9-29(13-25-14)22-10-21(11-22,12-22)27-20-26-19-18(4-2-3-5-30(19)28-20)15-6-16(23)8-17(24)7-15/h6-9,13,18H,2-5,10-12H2,1H3,(H,27,28)/t18-,21?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142606895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).