N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H32BrN11O2 — CID 167759993

IUPACN-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CCn7c(Cc8cccc(Br)c8)nnc7C6)c5)nn4)cc3)c2n1
InChIInChI=1S/C37H32BrN11O2/c1-23-15-24(2)49-35(40-23)31(19-39-49)36(50)41-30-11-9-27(10-12-30)32-21-47(45-42-32)20-26-6-3-7-28(16-26)37(51)46-13-14-48-33(43-44-34(48)22-46)18-25-5-4-8-29(38)17-25/h3-12,15-17,19,21H,13-14,18,20,22H2,1-2H3,(H,41,50)
InChIKeyBGTLTOJWVKYJTJ-UHFFFAOYSA-N
MW742.64 g/mol
LogP5.51
Rot. Bonds8

About N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167759993) has the molecular formula C37H32BrN11O2 and a molecular weight of 742.64 g/mol. Its IUPAC name is N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167759993
Molecular FormulaC37H32BrN11O2
Molecular Weight742.64 g/mol
Exact Mass741.19
IUPAC NameN-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CCn7c(Cc8cccc(Br)c8)nnc7C6)c5)nn4)cc3)c2n1
InChIInChI=1S/C37H32BrN11O2/c1-23-15-24(2)49-35(40-23)31(19-39-49)36(50)41-30-11-9-27(10-12-30)32-21-47(45-42-32)20-26-6-3-7-28(16-26)37(51)46-13-14-48-33(43-44-34(48)22-46)18-25-5-4-8-29(38)17-25/h3-12,15-17,19,21H,13-14,18,20,22H2,1-2H3,(H,41,50)
InChIKeyBGTLTOJWVKYJTJ-UHFFFAOYSA-N
XLogP5.51
TPSA141.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167759993) is N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CCn7c(Cc8cccc(Br)c8)nnc7C6)c5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BGTLTOJWVKYJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrN11O2/c1-23-15-24(2)49-35(40-23)31(19-39-49)36(50)41-30-11-9-27(10-12-30)32-21-47(45-42-32)20-26-6-3-7-28(16-26)37(51)46-13-14-48-33(43-44-34(48)22-46)18-25-5-4-8-29(38)17-25/h3-12,15-17,19,21H,13-14,18,20,22H2,1-2H3,(H,41,50).
What are the key properties of N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 742.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[3-[3-[(3-bromophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167759993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).