azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C18H17F3N4O2 — CID 1111056

IUPACazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCCCC1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-13(14-6-5-9-27-14)23-16-12(11-22-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2
InChIKeySOCDFQDHAGVMQG-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.02
Rot. Bonds2

About azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1111056) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1111056
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Nameazepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCCCC1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-13(14-6-5-9-27-14)23-16-12(11-22-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2
InChIKeySOCDFQDHAGVMQG-UHFFFAOYSA-N
XLogP4.02
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1111056) is azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is SOCDFQDHAGVMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)15-10-13(14-6-5-9-27-14)23-16-12(11-22-25(15)16)17(26)24-7-3-1-2-4-8-24/h5-6,9-11H,1-4,7-8H2.
What are the key properties of azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 378.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).