7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C31H23ClF2N6O4 — CID 58916639

IUPAC7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
InChIInChI=1S/C31H23ClF2N6O4/c1-17(41)20-9-6-18(7-10-20)14-36-31(44)27-13-26(30(43)35-15-19-8-11-23(33)24(34)12-19)38-28-21(16-37-40(27)28)29(42)39-25-5-3-2-4-22(25)32/h2-13,16H,14-15H2,1H3,(H,35,43)(H,36,44)(H,39,42)
InChIKeyQHJGLGPZHDWCAZ-UHFFFAOYSA-N
MW617.01 g/mol
LogP4.98
Rot. Bonds9

About 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916639) has the molecular formula C31H23ClF2N6O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID58916639
Molecular FormulaC31H23ClF2N6O4
Molecular Weight617.01 g/mol
Exact Mass616.14
IUPAC Name7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
InChIInChI=1S/C31H23ClF2N6O4/c1-17(41)20-9-6-18(7-10-20)14-36-31(44)27-13-26(30(43)35-15-19-8-11-23(33)24(34)12-19)38-28-21(16-37-40(27)28)29(42)39-25-5-3-2-4-22(25)32/h2-13,16H,14-15H2,1H3,(H,35,43)(H,36,44)(H,39,42)
InChIKeyQHJGLGPZHDWCAZ-UHFFFAOYSA-N
XLogP4.98
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.01
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The IUPAC name of 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916639) is 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.
What is the SMILES notation for 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The canonical SMILES for 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1.
What is the InChIKey of 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is QHJGLGPZHDWCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N6O4/c1-17(41)20-9-6-18(7-10-20)14-36-31(44)27-13-26(30(43)35-15-19-8-11-23(33)24(34)12-19)38-28-21(16-37-40(27)28)29(42)39-25-5-3-2-4-22(25)32/h2-13,16H,14-15H2,1H3,(H,35,43)(H,36,44)(H,39,42).
What are the key properties of 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 617.01 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetylphenyl)methyl]-3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).