7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H29FN8O4 — CID 70894775

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4cnnc4CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C29H29FN8O4/c1-17(39)29-7-4-28(5-8-29,6-9-29)15-32-27(41)22-11-20(35-25-19(30)13-34-38(22)25)26(40)31-12-18-2-3-23-21(10-18)37-16-33-36-24(37)14-42-23/h2-3,10-11,13,16H,4-9,12,14-15H2,1H3,(H,31,40)(H,32,41)
InChIKeyYJKHXBUMTKVUGF-UHFFFAOYSA-N
MW572.60 g/mol
LogP2.93
Rot. Bonds7

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70894775) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70894775
Molecular FormulaC29H29FN8O4
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4cnnc4CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C29H29FN8O4/c1-17(39)29-7-4-28(5-8-29,6-9-29)15-32-27(41)22-11-20(35-25-19(30)13-34-38(22)25)26(40)31-12-18-2-3-23-21(10-18)37-16-33-36-24(37)14-42-23/h2-3,10-11,13,16H,4-9,12,14-15H2,1H3,(H,31,40)(H,32,41)
InChIKeyYJKHXBUMTKVUGF-UHFFFAOYSA-N
XLogP2.93
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70894775) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4cnnc4CO5)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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is YJKHXBUMTKVUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-17(39)29-7-4-28(5-8-29,6-9-29)15-32-27(41)22-11-20(35-25-19(30)13-34-38(22)25)26(40)31-12-18-2-3-23-21(10-18)37-16-33-36-24(37)14-42-23/h2-3,10-11,13,16H,4-9,12,14-15H2,1H3,(H,31,40)(H,32,41).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-3-fluoro-5-N-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 572.60 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).