7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H23F2N5O3 — CID 67540040

IUPAC7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1cc(F)ccc1Nc1c(C(=O)N2CCC(F)(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C26H23F2N5O3/c1-16-13-18(27)7-8-21(16)31-23-19(14-29-22-20(25(35)36)15-30-33(22)23)24(34)32-11-9-26(28,10-12-32)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12H2,1H3,(H,35,36)
InChIKeyFLSYEQGPDSJFFT-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.72
Rot. Bonds5

About 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67540040) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67540040
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1cc(F)ccc1Nc1c(C(=O)N2CCC(F)(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C26H23F2N5O3/c1-16-13-18(27)7-8-21(16)31-23-19(14-29-22-20(25(35)36)15-30-33(22)23)24(34)32-11-9-26(28,10-12-32)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12H2,1H3,(H,35,36)
InChIKeyFLSYEQGPDSJFFT-UHFFFAOYSA-N
XLogP4.72
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67540040) is 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(F)(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12.
What is the InChIKey of 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is FLSYEQGPDSJFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-16-13-18(27)7-8-21(16)31-23-19(14-29-22-20(25(35)36)15-30-33(22)23)24(34)32-11-9-26(28,10-12-32)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12H2,1H3,(H,35,36).
What are the key properties of 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methylanilino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67540040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).