azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C22H26ClF3N4O3 — CID 3255227

IUPACazepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H26ClF3N4O3/c1-32-15-8-7-13(11-16(15)33-2)14-12-17(22(24,25)26)30-20(27-14)18(23)19(28-30)21(31)29-9-5-3-4-6-10-29/h7-8,11,14,17,27H,3-6,9-10,12H2,1-2H3
InChIKeySYGTWAUQXVWOFG-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.23
Rot. Bonds4

About azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 3255227) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID3255227
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Nameazepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H26ClF3N4O3/c1-32-15-8-7-13(11-16(15)33-2)14-12-17(22(24,25)26)30-20(27-14)18(23)19(28-30)21(31)29-9-5-3-4-6-10-29/h7-8,11,14,17,27H,3-6,9-10,12H2,1-2H3
InChIKeySYGTWAUQXVWOFG-UHFFFAOYSA-N
XLogP5.23
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 3255227) is azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)c(Cl)c3N2)cc1OC.
What is the InChIKey of azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is SYGTWAUQXVWOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-32-15-8-7-13(11-16(15)33-2)14-12-17(22(24,25)26)30-20(27-14)18(23)19(28-30)21(31)29-9-5-3-4-6-10-29/h7-8,11,14,17,27H,3-6,9-10,12H2,1-2H3.
What are the key properties of azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 486.92 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 3255227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).