4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C24H24FN5O4 — CID 59460988

IUPAC4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)NC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C24H24FN5O4/c25-16-3-1-15(2-4-16)14-26-20(31)17-13-18(30-19(28-17)5-12-27-30)21(32)29-24-9-6-23(7-10-24,8-11-24)22(33)34/h1-5,12-13H,6-11,14H2,(H,26,31)(H,29,32)(H,33,34)
InChIKeyKNOLUBGSRUOINP-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.71
Rot. Bonds6

About 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59460988) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59460988
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)NC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C24H24FN5O4/c25-16-3-1-15(2-4-16)14-26-20(31)17-13-18(30-19(28-17)5-12-27-30)21(32)29-24-9-6-23(7-10-24,8-11-24)22(33)34/h1-5,12-13H,6-11,14H2,(H,26,31)(H,29,32)(H,33,34)
InChIKeyKNOLUBGSRUOINP-UHFFFAOYSA-N
XLogP2.71
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59460988) is 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc(F)cc1)c1cc(C(=O)NC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is KNOLUBGSRUOINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c25-16-3-1-15(2-4-16)14-26-20(31)17-13-18(30-19(28-17)5-12-27-30)21(32)29-24-9-6-23(7-10-24,8-11-24)22(33)34/h1-5,12-13H,6-11,14H2,(H,26,31)(H,29,32)(H,33,34).
What are the key properties of 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59460988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).