N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H35F3N8O3 — CID 166353913

IUPACN-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CC(c7cccc(C(F)(F)F)c7)OC(C)(C)C6)c5)nn4)cc3)c2n1
InChIInChI=1S/C38H35F3N8O3/c1-23-15-24(2)49-34(43-23)31(18-42-49)35(50)44-30-13-11-26(12-14-30)32-20-48(46-45-32)19-25-7-5-9-28(16-25)36(51)47-21-33(52-37(3,4)22-47)27-8-6-10-29(17-27)38(39,40)41/h5-18,20,33H,19,21-22H2,1-4H3,(H,44,50)
InChIKeyKYMOVHZFPYITPI-UHFFFAOYSA-N
MW708.75 g/mol
LogP6.92
Rot. Bonds7

About N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166353913) has the molecular formula C38H35F3N8O3 and a molecular weight of 708.75 g/mol. Its IUPAC name is N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166353913
Molecular FormulaC38H35F3N8O3
Molecular Weight708.75 g/mol
Exact Mass708.28
IUPAC NameN-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CC(c7cccc(C(F)(F)F)c7)OC(C)(C)C6)c5)nn4)cc3)c2n1
InChIInChI=1S/C38H35F3N8O3/c1-23-15-24(2)49-34(43-23)31(18-42-49)35(50)44-30-13-11-26(12-14-30)32-20-48(46-45-32)19-25-7-5-9-28(16-25)36(51)47-21-33(52-37(3,4)22-47)27-8-6-10-29(17-27)38(39,40)41/h5-18,20,33H,19,21-22H2,1-4H3,(H,44,50)
InChIKeyKYMOVHZFPYITPI-UHFFFAOYSA-N
XLogP6.92
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166353913) is N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N6CC(c7cccc(C(F)(F)F)c7)OC(C)(C)C6)c5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KYMOVHZFPYITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N8O3/c1-23-15-24(2)49-34(43-23)31(18-42-49)35(50)44-30-13-11-26(12-14-30)32-20-48(46-45-32)19-25-7-5-9-28(16-25)36(51)47-21-33(52-37(3,4)22-47)27-8-6-10-29(17-27)38(39,40)41/h5-18,20,33H,19,21-22H2,1-4H3,(H,44,50).
What are the key properties of N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 708.75 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[3-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]morpholine-4-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166353913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).