7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22F3N5O4 — CID 59462382

IUPAC7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)cc1C
InChIInChI=1S/C26H22F3N5O4/c1-14-8-17(6-7-19(14)15(2)35)12-31-25(37)22-10-21(33-23-20(27)13-32-34(22)23)24(36)30-11-16-4-3-5-18(9-16)38-26(28)29/h3-10,13,26H,11-12H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyMYXOKETZXVYREG-UHFFFAOYSA-N
MW525.49 g/mol
LogP3.84
Rot. Bonds9

About 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462382) has the molecular formula C26H22F3N5O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462382
Molecular FormulaC26H22F3N5O4
Molecular Weight525.49 g/mol
Exact Mass525.16
IUPAC Name7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)cc1C
InChIInChI=1S/C26H22F3N5O4/c1-14-8-17(6-7-19(14)15(2)35)12-31-25(37)22-10-21(33-23-20(27)13-32-34(22)23)24(36)30-11-16-4-3-5-18(9-16)38-26(28)29/h3-10,13,26H,11-12H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyMYXOKETZXVYREG-UHFFFAOYSA-N
XLogP3.84
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462382) is 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)cc1C.
What is the InChIKey of 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MYXOKETZXVYREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4/c1-14-8-17(6-7-19(14)15(2)35)12-31-25(37)22-10-21(33-23-20(27)13-32-34(22)23)24(36)30-11-16-4-3-5-18(9-16)38-26(28)29/h3-10,13,26H,11-12H2,1-2H3,(H,30,36)(H,31,37).
What are the key properties of 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 525.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).