1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one

C21H33F3N4O — CID 135963546

IUPAC1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1
InChIInChI=1S/C21H33F3N4O/c1-6-13(7-2)19(29)27-9-8-14(12-27)15-10-18-25-16(20(3,4)5)11-17(21(22,23)24)28(18)26-15/h10,13-14,16-17,25H,6-9,11-12H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyAHEPKKKOCQKSNM-HYVNUMGLSA-N
MW414.52 g/mol
LogP4.97
Rot. Bonds4

About 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one

1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one (PubChem CID 135963546) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
PubChem CID135963546
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Name1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1
InChIInChI=1S/C21H33F3N4O/c1-6-13(7-2)19(29)27-9-8-14(12-27)15-10-18-25-16(20(3,4)5)11-17(21(22,23)24)28(18)26-15/h10,13-14,16-17,25H,6-9,11-12H2,1-5H3/t14-,16+,17-/m1/s1
InChIKeyAHEPKKKOCQKSNM-HYVNUMGLSA-N
XLogP4.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one (CID 135963546) is 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1.
What is the InChIKey of 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is AHEPKKKOCQKSNM-HYVNUMGLSA-N. The full InChI is InChI=1S/C21H33F3N4O/c1-6-13(7-2)19(29)27-9-8-14(12-27)15-10-18-25-16(20(3,4)5)11-17(21(22,23)24)28(18)26-15/h10,13-14,16-17,25H,6-9,11-12H2,1-5H3/t14-,16+,17-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 414.52 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 135963546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).