tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

C26H23F2N5O4 — CID 59462704

IUPACtert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)c1
InChIInChI=1S/C26H23F2N5O4/c1-26(2,3)37-25(36)16-5-4-6-17(12-16)31-24(35)21-13-20(32-22-9-10-30-33(21)22)23(34)29-14-15-7-8-18(27)19(28)11-15/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyKXXJEGMYKSCNOE-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate

tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (PubChem CID 59462704) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
PubChem CID59462704
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC Nametert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)c1
InChIInChI=1S/C26H23F2N5O4/c1-26(2,3)37-25(36)16-5-4-6-17(12-16)31-24(35)21-13-20(32-22-9-10-30-33(21)22)23(34)29-14-15-7-8-18(27)19(28)11-15/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyKXXJEGMYKSCNOE-UHFFFAOYSA-N
XLogP4.15
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate (CID 59462704) is tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)c1.
What is the InChIKey of tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
The InChIKey is KXXJEGMYKSCNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-26(2,3)37-25(36)16-5-4-6-17(12-16)31-24(35)21-13-20(32-22-9-10-30-33(21)22)23(34)29-14-15-7-8-18(27)19(28)11-15/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35).
What are the key properties of tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate?
tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate has a molecular weight of 507.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate is sourced from PubChem (CID 59462704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).