N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide

C23H30F3N5O — CID 136892156

IUPACN-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1
InChIInChI=1S/C23H30F3N5O/c1-4-17-10-20(23(24,25)26)31-21(27-17)11-19(29-31)16-7-8-30(12-16)13-22(32)28-18-9-14(2)5-6-15(18)3/h5-6,9,11,16-17,20,27H,4,7-8,10,12-13H2,1-3H3,(H,28,32)/t16-,17-,20+/m1/s1
InChIKeyMRAVUJGLEKUTNH-HLIPFELVSA-N
MW449.52 g/mol
LogP4.63
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide

N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide (PubChem CID 136892156) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
PubChem CID136892156
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC NameN-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1
InChIInChI=1S/C23H30F3N5O/c1-4-17-10-20(23(24,25)26)31-21(27-17)11-19(29-31)16-7-8-30(12-16)13-22(32)28-18-9-14(2)5-6-15(18)3/h5-6,9,11,16-17,20,27H,4,7-8,10,12-13H2,1-3H3,(H,28,32)/t16-,17-,20+/m1/s1
InChIKeyMRAVUJGLEKUTNH-HLIPFELVSA-N
XLogP4.63
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide with MolForge

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Related Compounds

1-[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 136760450
(5R,7S)-5-ethyl-2-[(3R)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892136
N-(2,5-dimethylphenyl)-2-(4-fluoropiperidin-1-yl)acetamide
CID 171701345
2-(3-aminopyrrolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 62068769
2-(4-amino-3-methylpiperidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 79868364
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136734871
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
N-(2,5-dimethylphenyl)-2-(2-methylmorpholin-4-yl)acetamide
CID 51291532
N-(2,5-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282334
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
(5S,7R)-N-(2,5-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165713

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide (CID 136892156) is N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide is CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(CC(=O)Nc4cc(C)ccc4C)C3)cc2N1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide?
The InChIKey is MRAVUJGLEKUTNH-HLIPFELVSA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-4-17-10-20(23(24,25)26)31-21(27-17)11-19(29-31)16-7-8-30(12-16)13-22(32)28-18-9-14(2)5-6-15(18)3/h5-6,9,11,16-17,20,27H,4,7-8,10,12-13H2,1-3H3,(H,28,32)/t16-,17-,20+/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 136892156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).