1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C75H82BrF9N18O3S3 — CID 157330070

IUPAC1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.FC(F)(F)c1nnc2n1CCNC2
InChIInChI=1S/2C25H27F3N6OS.C19H21BrN2OS.C6H7F3N4/c2*1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h2*4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,1-3H2
InChIKeyBFEJUFNBAFINTE-UHFFFAOYSA-N
MW1630.69 g/mol
LogP18.16
Rot. Bonds26

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 157330070) has the molecular formula C75H82BrF9N18O3S3 and a molecular weight of 1630.69 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID157330070
Molecular FormulaC75H82BrF9N18O3S3
Molecular Weight1630.69 g/mol
Exact Mass1628.50
IUPAC Name1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.FC(F)(F)c1nnc2n1CCNC2
InChIInChI=1S/2C25H27F3N6OS.C19H21BrN2OS.C6H7F3N4/c2*1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h2*4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,1-3H2
InChIKeyBFEJUFNBAFINTE-UHFFFAOYSA-N
XLogP18.16
TPSA247.89 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.69
LogP ≤ 518.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 123689213
4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 126536433
4,4-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;1-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclohexyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-4-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-methyl-6-(trifluoromethyl)-1,4-diazepan-1-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 157085067
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156159
3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 157330071
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157339787
1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157593490
N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-phenylbutan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 158510520
3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 159509642
1-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 160902476
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 161272316
3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 161942807

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 157330070) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.FC(F)(F)c1nnc2n1CCNC2.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is BFEJUFNBAFINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27F3N6OS.C19H21BrN2OS.C6H7F3N4/c2*1-2-3-6-16(11-17-13-29-19-8-5-4-7-18(17)19)12-20(35)21-14-30-24(36-21)33-9-10-34-22(15-33)31-32-23(34)25(26,27)28;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h2*4-5,7-8,13-14,16,29H,2-3,6,9-12,15H2,1H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;10H,1-3H2.
What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1630.69 g/mol, XLogP of 18.16, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-5-yl]heptan-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 157330070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).