N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H21FN8O2 — CID 166328183

IUPACN-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CC2(CCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cc2ncccn2n1
InChIInChI=1S/C22H21FN8O2/c23-15-8-17-16(26-29-27-17)7-14(15)21(33)30-12-22(3-1-4-22)10-13(30)11-25-20(32)18-9-19-24-5-2-6-31(19)28-18/h2,5-9,13H,1,3-4,10-12H2,(H,25,32)(H,26,27,29)
InChIKeySPGFITXMIFVVKY-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.95
Rot. Bonds4

About N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 166328183) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID166328183
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC NameN-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CC2(CCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cc2ncccn2n1
InChIInChI=1S/C22H21FN8O2/c23-15-8-17-16(26-29-27-17)7-14(15)21(33)30-12-22(3-1-4-22)10-13(30)11-25-20(32)18-9-19-24-5-2-6-31(19)28-18/h2,5-9,13H,1,3-4,10-12H2,(H,25,32)(H,26,27,29)
InChIKeySPGFITXMIFVVKY-UHFFFAOYSA-N
XLogP1.95
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 166328183) is N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC1CC2(CCC2)CN1C(=O)c1cc2n[nH]nc2cc1F)c1cc2ncccn2n1.
What is the InChIKey of N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SPGFITXMIFVVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c23-15-8-17-16(26-29-27-17)7-14(15)21(33)30-12-22(3-1-4-22)10-13(30)11-25-20(32)18-9-19-24-5-2-6-31(19)28-18/h2,5-9,13H,1,3-4,10-12H2,(H,25,32)(H,26,27,29).
What are the key properties of N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(6-fluoro-2H-benzotriazole-5-carbonyl)-6-azaspiro[3.4]octan-7-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 166328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).