7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H29F2N5O4 — CID 59461464

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)F)c4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C27H29F2N5O4/c1-17(35)27-9-6-26(7-10-27,8-11-27)16-31-24(37)21-14-20(33-22-5-12-32-34(21)22)23(36)30-15-18-3-2-4-19(13-18)38-25(28)29/h2-5,12-14,25H,6-11,15-16H2,1H3,(H,30,36)(H,31,37)
InChIKeyXNZSHMFDSANAJE-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.92
Rot. Bonds9

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461464) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461464
Molecular FormulaC27H29F2N5O4
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)F)c4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C27H29F2N5O4/c1-17(35)27-9-6-26(7-10-27,8-11-27)16-31-24(37)21-14-20(33-22-5-12-32-34(21)22)23(36)30-15-18-3-2-4-19(13-18)38-25(28)29/h2-5,12-14,25H,6-11,15-16H2,1H3,(H,30,36)(H,31,37)
InChIKeyXNZSHMFDSANAJE-UHFFFAOYSA-N
XLogP3.92
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461464) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)F)c4)nc4ccnn34)(CC1)CC2.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XNZSHMFDSANAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-17(35)27-9-6-26(7-10-27,8-11-27)16-31-24(37)21-14-20(33-22-5-12-32-34(21)22)23(36)30-15-18-3-2-4-19(13-18)38-25(28)29/h2-5,12-14,25H,6-11,15-16H2,1H3,(H,30,36)(H,31,37).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 525.56 g/mol, XLogP of 3.92, 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-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).