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

C25H25ClFN5O4 — CID 12000721

IUPAC4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C25H25ClFN5O4/c26-16-11-15(1-2-17(16)27)13-28-21(33)18-12-19(32-20(31-18)3-10-30-32)22(34)29-14-24-4-7-25(8-5-24,9-6-24)23(35)36/h1-3,10-12H,4-9,13-14H2,(H,28,33)(H,29,34)(H,35,36)
InChIKeySNKXWFBNNRSKKH-UHFFFAOYSA-N
MW513.96 g/mol
LogP3.61
Rot. Bonds7

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

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 12000721) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID12000721
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C25H25ClFN5O4/c26-16-11-15(1-2-17(16)27)13-28-21(33)18-12-19(32-20(31-18)3-10-30-32)22(34)29-14-24-4-7-25(8-5-24,9-6-24)23(35)36/h1-3,10-12H,4-9,13-14H2,(H,28,33)(H,29,34)(H,35,36)
InChIKeySNKXWFBNNRSKKH-UHFFFAOYSA-N
XLogP3.61
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 12000721) is 4-[[[5-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1.
What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is SNKXWFBNNRSKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c26-16-11-15(1-2-17(16)27)13-28-21(33)18-12-19(32-20(31-18)3-10-30-32)22(34)29-14-24-4-7-25(8-5-24,9-6-24)23(35)36/h1-3,10-12H,4-9,13-14H2,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 513.96 g/mol, XLogP of 3.61, 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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 12000721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).