2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide

C23H22FN9O2 — CID 146448840

IUPAC2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)cc1F
InChIInChI=1S/C23H22FN9O2/c1-25-21(34)15-5-3-13(7-16(15)24)32-10-12(8-27-32)19-20-17(29-30-19)9-26-23(28-20)33-14-4-6-18(33)22(35)31(2)11-14/h3,5,7-10,14,18H,4,6,11H2,1-2H3,(H,25,34)(H,29,30)
InChIKeyMYOCYJUYAHWHLN-UHFFFAOYSA-N
MW475.49 g/mol
LogP1.51
Rot. Bonds4

About 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide

2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide (PubChem CID 146448840) has the molecular formula C23H22FN9O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide
PubChem CID146448840
Molecular FormulaC23H22FN9O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Name2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide
SMILESCNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)cc1F
InChIInChI=1S/C23H22FN9O2/c1-25-21(34)15-5-3-13(7-16(15)24)32-10-12(8-27-32)19-20-17(29-30-19)9-26-23(28-20)33-14-4-6-18(33)22(35)31(2)11-14/h3,5,7-10,14,18H,4,6,11H2,1-2H3,(H,25,34)(H,29,30)
InChIKeyMYOCYJUYAHWHLN-UHFFFAOYSA-N
XLogP1.51
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide (CID 146448840) is 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide is CNC(=O)c1ccc(-n2cc(-c3n[nH]c4cnc(N5C6CCC5C(=O)N(C)C6)nc34)cn2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide?
The InChIKey is MYOCYJUYAHWHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O2/c1-25-21(34)15-5-3-13(7-16(15)24)32-10-12(8-27-32)19-20-17(29-30-19)9-26-23(28-20)33-14-4-6-18(33)22(35)31(2)11-14/h3,5,7-10,14,18H,4,6,11H2,1-2H3,(H,25,34)(H,29,30).
What are the key properties of 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide?
2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide has a molecular weight of 475.49 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzamide is sourced from PubChem (CID 146448840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).