2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

C22H14ClF2N7O2 — CID 136630562

IUPAC2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1
InChIInChI=1S/C22H14ClF2N7O2/c1-11-9-17(27-21(34)18-13(23)5-4-7-15(18)25)32(30-11)22-28-19-12(20(33)29-22)10-26-31(19)16-8-3-2-6-14(16)24/h2-10H,1H3,(H,27,34)(H,28,29,33)
InChIKeyMXVPMSCLMFQULE-UHFFFAOYSA-N
MW481.85 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 136630562) has the molecular formula C22H14ClF2N7O2 and a molecular weight of 481.85 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID136630562
Molecular FormulaC22H14ClF2N7O2
Molecular Weight481.85 g/mol
Exact Mass481.09
IUPAC Name2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1
InChIInChI=1S/C22H14ClF2N7O2/c1-11-9-17(27-21(34)18-13(23)5-4-7-15(18)25)32(30-11)22-28-19-12(20(33)29-22)10-26-31(19)16-8-3-2-6-14(16)24/h2-10H,1H3,(H,27,34)(H,28,29,33)
InChIKeyMXVPMSCLMFQULE-UHFFFAOYSA-N
XLogP3.79
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 136630539
N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 136630558
2-cyclohexyl-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]acetamide
CID 136630541
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 136604366
2-chloro-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 135753087
5-bromo-2-chloro-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136603913
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (CID 136630562) is 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3c(cnn3-c3ccccc3F)c(=O)[nH]2)n1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is MXVPMSCLMFQULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7O2/c1-11-9-17(27-21(34)18-13(23)5-4-7-15(18)25)32(30-11)22-28-19-12(20(33)29-22)10-26-31(19)16-8-3-2-6-14(16)24/h2-10H,1H3,(H,27,34)(H,28,29,33).
What are the key properties of 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 481.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 136630562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).