N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H41F2N11O4 — CID 166354621

IUPACN-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1c(C(=O)N2CCC(N3CCC(n4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C3=O)CC2)cnn1-c1cc(F)c(OC)cc1F
InChIInChI=1S/C40H41F2N11O4/c1-5-6-33-28(20-44-53(33)35-18-31(42)36(57-4)19-30(35)41)39(55)49-14-11-27(12-15-49)50-16-13-34(40(50)56)51-22-32(47-48-51)25-7-9-26(10-8-25)46-38(54)29-21-43-52-24(3)17-23(2)45-37(29)52/h7-10,17-22,27,34H,5-6,11-16H2,1-4H3,(H,46,54)
InChIKeyVMVOKWXUNLBHCM-UHFFFAOYSA-N
MW777.84 g/mol
LogP5.36
Rot. Bonds10

About N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354621) has the molecular formula C40H41F2N11O4 and a molecular weight of 777.84 g/mol. Its IUPAC name is N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166354621
Molecular FormulaC40H41F2N11O4
Molecular Weight777.84 g/mol
Exact Mass777.33
IUPAC NameN-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1c(C(=O)N2CCC(N3CCC(n4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C3=O)CC2)cnn1-c1cc(F)c(OC)cc1F
InChIInChI=1S/C40H41F2N11O4/c1-5-6-33-28(20-44-53(33)35-18-31(42)36(57-4)19-30(35)41)39(55)49-14-11-27(12-15-49)50-16-13-34(40(50)56)51-22-32(47-48-51)25-7-9-26(10-8-25)46-38(54)29-21-43-52-24(3)17-23(2)45-37(29)52/h7-10,17-22,27,34H,5-6,11-16H2,1-4H3,(H,46,54)
InChIKeyVMVOKWXUNLBHCM-UHFFFAOYSA-N
XLogP5.36
TPSA157.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]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-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354621) is N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCc1c(C(=O)N2CCC(N3CCC(n4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)C3=O)CC2)cnn1-c1cc(F)c(OC)cc1F.
What is the InChIKey of N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VMVOKWXUNLBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N11O4/c1-5-6-33-28(20-44-53(33)35-18-31(42)36(57-4)19-30(35)41)39(55)49-14-11-27(12-15-49)50-16-13-34(40(50)56)51-22-32(47-48-51)25-7-9-26(10-8-25)46-38(54)29-21-43-52-24(3)17-23(2)45-37(29)52/h7-10,17-22,27,34H,5-6,11-16H2,1-4H3,(H,46,54).
What are the key properties of N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 777.84 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[1-[1-[1-(2,5-difluoro-4-methoxyphenyl)-5-propylpyrazole-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).