N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H39F2N9O4 — CID 167867442

IUPACN-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5CCN(C(=O)C6C(C)C=CC7C(=O)N(Cc8ccccc8)C(=O)C76)CC5(F)F)nn4)cc3)c2n1
InChIInChI=1S/C40H39F2N9O4/c1-23-9-14-30-34(39(55)50(37(30)53)19-26-7-5-4-6-8-26)33(23)38(54)48-16-15-28(40(41,42)22-48)20-49-21-32(46-47-49)27-10-12-29(13-11-27)45-36(52)31-18-43-51-25(3)17-24(2)44-35(31)51/h4-14,17-18,21,23,28,30,33-34H,15-16,19-20,22H2,1-3H3,(H,45,52)
InChIKeyMZQGAMSBRRZANS-UHFFFAOYSA-N
MW747.81 g/mol
LogP4.96
Rot. Bonds8

About N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167867442) has the molecular formula C40H39F2N9O4 and a molecular weight of 747.81 g/mol. Its IUPAC name is N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167867442
Molecular FormulaC40H39F2N9O4
Molecular Weight747.81 g/mol
Exact Mass747.31
IUPAC NameN-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5CCN(C(=O)C6C(C)C=CC7C(=O)N(Cc8ccccc8)C(=O)C76)CC5(F)F)nn4)cc3)c2n1
InChIInChI=1S/C40H39F2N9O4/c1-23-9-14-30-34(39(55)50(37(30)53)19-26-7-5-4-6-8-26)33(23)38(54)48-16-15-28(40(41,42)22-48)20-49-21-32(46-47-49)27-10-12-29(13-11-27)45-36(52)31-18-43-51-25(3)17-24(2)44-35(31)51/h4-14,17-18,21,23,28,30,33-34H,15-16,19-20,22H2,1-3H3,(H,45,52)
InChIKeyMZQGAMSBRRZANS-UHFFFAOYSA-N
XLogP4.96
TPSA147.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.81
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-benzyl-4-[4-[[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]methyl]-3,3-difluoropiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 166346684
5,7-dimethyl-N-[4-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155968417
N-[4-[1-[[2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166344243
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
N-(4-anilinophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166204350
N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167786420
N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167846428
tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate
CID 166352169
N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166354262
N-[4-[1-[1-[3-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylcarbamoyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166344543
N-(1-benzylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397593
N-[4-(3-methoxyphenyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 53316074

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167867442) is N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5CCN(C(=O)C6C(C)C=CC7C(=O)N(Cc8ccccc8)C(=O)C76)CC5(F)F)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZQGAMSBRRZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N9O4/c1-23-9-14-30-34(39(55)50(37(30)53)19-26-7-5-4-6-8-26)33(23)38(54)48-16-15-28(40(41,42)22-48)20-49-21-32(46-47-49)27-10-12-29(13-11-27)45-36(52)31-18-43-51-25(3)17-24(2)44-35(31)51/h4-14,17-18,21,23,28,30,33-34H,15-16,19-20,22H2,1-3H3,(H,45,52).
What are the key properties of N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 747.81 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[1-(2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carbonyl)-3,3-difluoropiperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167867442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).