4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C26H28FN5O4 — CID 59461892

IUPAC4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3nccc3n2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-16-12-17(2-3-18(16)27)14-28-22(33)19-13-20(32-21(31-19)4-11-30-32)23(34)29-15-25-5-8-26(9-6-25,10-7-25)24(35)36/h2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyMXWUQUGGPIRZKJ-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.26
Rot. Bonds7

About 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59461892) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59461892
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3nccc3n2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-16-12-17(2-3-18(16)27)14-28-22(33)19-13-20(32-21(31-19)4-11-30-32)23(34)29-15-25-5-8-26(9-6-25,10-7-25)24(35)36/h2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyMXWUQUGGPIRZKJ-UHFFFAOYSA-N
XLogP3.26
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]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-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59461892) is 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3nccc3n2)ccc1F.
What is the InChIKey of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is MXWUQUGGPIRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-16-12-17(2-3-18(16)27)14-28-22(33)19-13-20(32-21(31-19)4-11-30-32)23(34)29-15-25-5-8-26(9-6-25,10-7-25)24(35)36/h2-4,11-13H,5-10,14-15H2,1H3,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59461892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).