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

C27H26F5N5O4 — CID 59460856

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H26F5N5O4/c1-15(38)26-7-4-25(5-8-26,6-9-26)14-34-24(40)20-11-19(36-22-18(29)13-35-37(20)22)23(39)33-12-16-2-3-17(28)21(10-16)41-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,39)(H,34,40)
InChIKeyVZJKRBXHIFDFNJ-UHFFFAOYSA-N
MW579.53 g/mol
LogP4.50
Rot. Bonds8

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

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460856) has the molecular formula C27H26F5N5O4 and a molecular weight of 579.53 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460856
Molecular FormulaC27H26F5N5O4
Molecular Weight579.53 g/mol
Exact Mass579.19
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C27H26F5N5O4/c1-15(38)26-7-4-25(5-8-26,6-9-26)14-34-24(40)20-11-19(36-22-18(29)13-35-37(20)22)23(39)33-12-16-2-3-17(28)21(10-16)41-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,39)(H,34,40)
InChIKeyVZJKRBXHIFDFNJ-UHFFFAOYSA-N
XLogP4.50
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460856) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)(F)F)c4)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is VZJKRBXHIFDFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O4/c1-15(38)26-7-4-25(5-8-26,6-9-26)14-34-24(40)20-11-19(36-22-18(29)13-35-37(20)22)23(39)33-12-16-2-3-17(28)21(10-16)41-27(30,31)32/h2-3,10-11,13H,4-9,12,14H2,1H3,(H,33,39)(H,34,40).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 579.53 g/mol, XLogP of 4.50, 8 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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).