N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H33BrN8O3 — CID 166354331

IUPACN-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)c1ccc(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)cc1
InChIInChI=1S/C36H33BrN8O3/c1-22-17-23(2)45-34(39-22)30(19-38-45)35(46)40-28-13-10-25(11-14-28)31-21-43(42-41-31)20-24-6-8-26(9-7-24)36(47)44-16-4-5-32(44)29-18-27(37)12-15-33(29)48-3/h6-15,17-19,21,32H,4-5,16,20H2,1-3H3,(H,40,46)
InChIKeyFFSIAOIARLOWEF-UHFFFAOYSA-N
MW705.62 g/mol
LogP6.65
Rot. Bonds8

About N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354331) has the molecular formula C36H33BrN8O3 and a molecular weight of 705.62 g/mol. Its IUPAC name is N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166354331
Molecular FormulaC36H33BrN8O3
Molecular Weight705.62 g/mol
Exact Mass704.19
IUPAC NameN-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)c1ccc(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)cc1
InChIInChI=1S/C36H33BrN8O3/c1-22-17-23(2)45-34(39-22)30(19-38-45)35(46)40-28-13-10-25(11-14-28)31-21-43(42-41-31)20-24-6-8-26(9-7-24)36(47)44-16-4-5-32(44)29-18-27(37)12-15-33(29)48-3/h6-15,17-19,21,32H,4-5,16,20H2,1-3H3,(H,40,46)
InChIKeyFFSIAOIARLOWEF-UHFFFAOYSA-N
XLogP6.65
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.62
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-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-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354331) is N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-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-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(Br)cc1C1CCCN1C(=O)c1ccc(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)cc1.
What is the InChIKey of N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FFSIAOIARLOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrN8O3/c1-22-17-23(2)45-34(39-22)30(19-38-45)35(46)40-28-13-10-25(11-14-28)31-21-43(42-41-31)20-24-6-8-26(9-7-24)36(47)44-16-4-5-32(44)29-18-27(37)12-15-33(29)48-3/h6-15,17-19,21,32H,4-5,16,20H2,1-3H3,(H,40,46).
What are the key properties of N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 705.62 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).