(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H23F3N4OS — CID 1126680

IUPAC(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4OS/c27-26(28,29)23-14-20(22-12-7-13-35-22)30-24-15-21(31-33(23)24)25(34)32(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-13,15,20,23,30H,14,16-17H2/t20-,23-/m1/s1
InChIKeyUZZPMOYKALRMDQ-NFBKMPQASA-N
MW496.56 g/mol
LogP6.45
Rot. Bonds6

About (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126680) has the molecular formula C26H23F3N4OS and a molecular weight of 496.56 g/mol. Its IUPAC name is (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126680
Molecular FormulaC26H23F3N4OS
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4OS/c27-26(28,29)23-14-20(22-12-7-13-35-22)30-24-15-21(31-33(23)24)25(34)32(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-13,15,20,23,30H,14,16-17H2/t20-,23-/m1/s1
InChIKeyUZZPMOYKALRMDQ-NFBKMPQASA-N
XLogP6.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133706
(5S,7R)-N,N-dibenzyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012780
N,N-dibenzyl-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883864
pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1126661
(5S,7S)-N-(2-methoxyethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135847305
(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126677
N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3711687
(5S,7R)-2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786258
(5R,7R)-N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013550
[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 137030334
[(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 137030333
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136718687

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126680) is (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UZZPMOYKALRMDQ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H23F3N4OS/c27-26(28,29)23-14-20(22-12-7-13-35-22)30-24-15-21(31-33(23)24)25(34)32(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-13,15,20,23,30H,14,16-17H2/t20-,23-/m1/s1.
What are the key properties of (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N,N-dibenzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).