azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H33FN4O — CID 166154633

IUPACazepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC(C)c1cc(CC2CCCCC2)nc2c(F)c(C(=O)N3CCCCCC3)nn12
InChIInChI=1S/C23H33FN4O/c1-16(2)19-15-18(14-17-10-6-5-7-11-17)25-22-20(24)21(26-28(19)22)23(29)27-12-8-3-4-9-13-27/h15-17H,3-14H2,1-2H3
InChIKeyDFCNGIDNYDLLNR-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.13
Rot. Bonds4

About azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 166154633) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID166154633
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Nameazepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC(C)c1cc(CC2CCCCC2)nc2c(F)c(C(=O)N3CCCCCC3)nn12
InChIInChI=1S/C23H33FN4O/c1-16(2)19-15-18(14-17-10-6-5-7-11-17)25-22-20(24)21(26-28(19)22)23(29)27-12-8-3-4-9-13-27/h15-17H,3-14H2,1-2H3
InChIKeyDFCNGIDNYDLLNR-UHFFFAOYSA-N
XLogP5.13
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-methylcyclohexyl)methyl]-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 167206328
[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 172500718
azepan-1-yl-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
azepan-1-yl-[5-(7-bicyclo[4.1.0]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 172500710
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206022
[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-methoxyethyl)-2,2-dimethylpiperazin-1-yl]methanone
CID 166154643
ethyl 5-(cyclobutylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205929
5-(cyclohexylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206071
5-(cyclohexylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206058
azepan-1-yl-[5-(2-bicyclo[2.2.1]heptanyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167205916
[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 167206325

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 166154633) is azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC(C)c1cc(CC2CCCCC2)nc2c(F)c(C(=O)N3CCCCCC3)nn12.
What is the InChIKey of azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is DFCNGIDNYDLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-16(2)19-15-18(14-17-10-6-5-7-11-17)25-22-20(24)21(26-28(19)22)23(29)27-12-8-3-4-9-13-27/h15-17H,3-14H2,1-2H3.
What are the key properties of azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 400.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(cyclohexylmethyl)-3-fluoro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 166154633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).