4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C25H24ClF2N5O4 — CID 59460967

IUPAC4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nc2ccnn2c(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)c1F
InChIInChI=1S/C25H24ClF2N5O4/c26-15-11-14(1-2-16(15)27)12-29-21(34)19-18(28)20(33-17(32-19)3-10-31-33)22(35)30-13-24-4-7-25(8-5-24,9-6-24)23(36)37/h1-3,10-11H,4-9,12-13H2,(H,29,34)(H,30,35)(H,36,37)
InChIKeyOQNDZKDQXRJBPF-UHFFFAOYSA-N
MW531.95 g/mol
LogP3.75
Rot. Bonds7

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59460967) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59460967
Molecular FormulaC25H24ClF2N5O4
Molecular Weight531.95 g/mol
Exact Mass531.15
IUPAC Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nc2ccnn2c(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)c1F
InChIInChI=1S/C25H24ClF2N5O4/c26-15-11-14(1-2-16(15)27)12-29-21(34)19-18(28)20(33-17(32-19)3-10-31-33)22(35)30-13-24-4-7-25(8-5-24,9-6-24)23(36)37/h1-3,10-11H,4-9,12-13H2,(H,29,34)(H,30,35)(H,36,37)
InChIKeyOQNDZKDQXRJBPF-UHFFFAOYSA-N
XLogP3.75
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 70852371
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462802
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59460882
4-[[[(2Z)-4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-(5-methylpyrazol-1-yl)penta-2,4-dienoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 143817836
dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158473485
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460814
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159608997
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461319
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369569
4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 89242604
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59460967) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1nc2ccnn2c(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)c1F.
What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is OQNDZKDQXRJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c26-15-11-14(1-2-16(15)27)12-29-21(34)19-18(28)20(33-17(32-19)3-10-31-33)22(35)30-13-24-4-7-25(8-5-24,9-6-24)23(36)37/h1-3,10-11H,4-9,12-13H2,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 531.95 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).