3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H30FN7O7S — CID 12001711

IUPAC3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H30FN7O7S/c1-44(41,42)35-26(40)28-7-4-27(5-8-28,6-9-28)15-31-25(39)20-11-19(34-23-17(29)13-32-36(20)23)24(38)30-12-16-2-3-21-18(10-16)33-22(37)14-43-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37)(H,35,40)
InChIKeyPYNYRERYJNLUJE-UHFFFAOYSA-N
MW627.66 g/mol
LogP1.28
Rot. Bonds8

About 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 12001711) has the molecular formula C28H30FN7O7S and a molecular weight of 627.66 g/mol. Its IUPAC name is 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID12001711
Molecular FormulaC28H30FN7O7S
Molecular Weight627.66 g/mol
Exact Mass627.19
IUPAC Name3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C28H30FN7O7S/c1-44(41,42)35-26(40)28-7-4-27(5-8-28,6-9-28)15-31-25(39)20-11-19(34-23-17(29)13-32-36(20)23)24(38)30-12-16-2-3-21-18(10-16)33-22(37)14-43-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37)(H,35,40)
InChIKeyPYNYRERYJNLUJE-UHFFFAOYSA-N
XLogP1.28
TPSA189.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 12001711) is 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is PYNYRERYJNLUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O7S/c1-44(41,42)35-26(40)28-7-4-27(5-8-28,6-9-28)15-31-25(39)20-11-19(34-23-17(29)13-32-36(20)23)24(38)30-12-16-2-3-21-18(10-16)33-22(37)14-43-21/h2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,30,38)(H,31,39)(H,33,37)(H,35,40).
What are the key properties of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 627.66 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 12001711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).