3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C19H21FN4O5 — CID 25057421

IUPAC3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C19H21FN4O5/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyCJSRQAYOMHVNDM-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.81
Rot. Bonds5

About 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 25057421) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID25057421
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Name3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2
InChIInChI=1S/C19H21FN4O5/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyCJSRQAYOMHVNDM-UHFFFAOYSA-N
XLogP1.81
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 25057421) is 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.
What is the InChIKey of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is CJSRQAYOMHVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 404.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 25057421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).