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

C18H17F3N4OS — CID 1111039

IUPACazepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCCCC1
InChIInChI=1S/C18H17F3N4OS/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
InChIKeyKPUHGPXZPOFCLH-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.49
Rot. Bonds2

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

azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1111039) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1111039
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Nameazepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCCCC1
InChIInChI=1S/C18H17F3N4OS/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
InChIKeyKPUHGPXZPOFCLH-UHFFFAOYSA-N
XLogP4.49
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Indiplon
CID 6450813
Lorediplon
CID 12004146
(7-Difluoromethyl-5-phenyl-pyrazolo[1,5-a]pyrimidin-3-yl)-thiomorpholin-4-yl-methanone
CID 655220
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
(4-Methylpiperazin-1-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 1070421
N-(2-fluoroethyl)-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 44452549
4,4,4-trifluoro-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
CID 44590688
[4-(Diphenylmethyl)-1-piperazinyl]-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone
CID 1111037
Ethyl 4-{[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-piperazinecarboxylate
CID 1252530
N-(3-fluoropropyl)-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 24873520
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 44390181
4-fluoro-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzamide
CID 44452415

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1111039) is azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is KPUHGPXZPOFCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/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-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
azepan-1-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 394.42 g/mol, XLogP of 4.49, 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-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1111039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).