4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C28H27FN8O5 — CID 59254388

IUPAC4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)-n1cnnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C28H27FN8O5/c29-17-12-33-37-20(25(39)31-14-27-3-6-28(7-4-27,8-5-27)26(40)41)10-18(34-23(17)37)24(38)30-11-16-1-2-21-19(9-16)36-15-32-35-22(36)13-42-21/h1-2,9-10,12,15H,3-8,11,13-14H2,(H,30,38)(H,31,39)(H,40,41)
InChIKeyQMNKATDXNBYGCD-UHFFFAOYSA-N
MW574.57 g/mol
LogP2.43
Rot. Bonds7

About 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59254388) has the molecular formula C28H27FN8O5 and a molecular weight of 574.57 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59254388
Molecular FormulaC28H27FN8O5
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)-n1cnnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1
InChIInChI=1S/C28H27FN8O5/c29-17-12-33-37-20(25(39)31-14-27-3-6-28(7-4-27,8-5-27)26(40)41)10-18(34-23(17)37)24(38)30-11-16-1-2-21-19(9-16)36-15-32-35-22(36)13-42-21/h1-2,9-10,12,15H,3-8,11,13-14H2,(H,30,38)(H,31,39)(H,40,41)
InChIKeyQMNKATDXNBYGCD-UHFFFAOYSA-N
XLogP2.43
TPSA165.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59254388) is 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc2c(c1)-n1cnnc1CO2)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncc(F)c2n1.
What is the InChIKey of 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is QMNKATDXNBYGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O5/c29-17-12-33-37-20(25(39)31-14-27-3-6-28(7-4-27,8-5-27)26(40)41)10-18(34-23(17)37)24(38)30-11-16-1-2-21-19(9-16)36-15-32-35-22(36)13-42-21/h1-2,9-10,12,15H,3-8,11,13-14H2,(H,30,38)(H,31,39)(H,40,41).
What are the key properties of 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 574.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59254388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).