2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C23H26FN5O2 — CID 46170341

IUPAC2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc2nc(C(=O)NC3CCCCNC3=O)cc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C23H26FN5O2/c1-23(2,3)19-13-20-26-17(22(31)27-16-9-4-5-10-25-21(16)30)12-18(29(20)28-19)14-7-6-8-15(24)11-14/h6-8,11-13,16H,4-5,9-10H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyMBVWDZZTBRGDNZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.23
Rot. Bonds3

About 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 46170341) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID46170341
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc2nc(C(=O)NC3CCCCNC3=O)cc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C23H26FN5O2/c1-23(2,3)19-13-20-26-17(22(31)27-16-9-4-5-10-25-21(16)30)12-18(29(20)28-19)14-7-6-8-15(24)11-14/h6-8,11-13,16H,4-5,9-10H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyMBVWDZZTBRGDNZ-UHFFFAOYSA-N
XLogP3.23
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-N-cyclohexyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 42877236
2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079587
7-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 93008975
7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 42690229
[2-tert-butyl-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42877259
1-tert-butyl-5-cyclopropyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
CID 94517659
5-methyl-1-(4-methylphenyl)-N-(2-oxoazepan-3-yl)pyrazole-3-carboxamide
CID 146126262
6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide
CID 167518051
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 124888924
3-(5-fluoro-2-methylphenyl)-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 126429793
2-amino-5-fluoro-N-(2-oxoazepan-3-yl)benzamide
CID 43704077
5-tert-butyl-N-(2-oxopiperidin-3-yl)pyridine-2-carboxamide
CID 170175526

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 46170341) is 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is CC(C)(C)c1cc2nc(C(=O)NC3CCCCNC3=O)cc(-c3cccc(F)c3)n2n1.
What is the InChIKey of 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is MBVWDZZTBRGDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-23(2,3)19-13-20-26-17(22(31)27-16-9-4-5-10-25-21(16)30)12-18(29(20)28-19)14-7-6-8-15(24)11-14/h6-8,11-13,16H,4-5,9-10H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(3-fluorophenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 46170341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).