(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C18H22F3N5O2S — CID 136761207

IUPAC(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)c4cccnc4)C3)cc2N1
InChIInChI=1S/C18H22F3N5O2S/c1-2-13-8-16(18(19,20)21)26-17(23-13)9-15(24-26)12-5-7-25(11-12)29(27,28)14-4-3-6-22-10-14/h3-4,6,9-10,12-13,16,23H,2,5,7-8,11H2,1H3/t12?,13-,16-/m1/s1
InChIKeyXERANBCWHMOAOS-LLQOJDTPSA-N
MW429.47 g/mol
LogP3.15
Rot. Bonds4

About (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136761207) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136761207
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)c4cccnc4)C3)cc2N1
InChIInChI=1S/C18H22F3N5O2S/c1-2-13-8-16(18(19,20)21)26-17(23-13)9-15(24-26)12-5-7-25(11-12)29(27,28)14-4-3-6-22-10-14/h3-4,6,9-10,12-13,16,23H,2,5,7-8,11H2,1H3/t12?,13-,16-/m1/s1
InChIKeyXERANBCWHMOAOS-LLQOJDTPSA-N
XLogP3.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136761207) is (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)c4cccnc4)C3)cc2N1.
What is the InChIKey of (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is XERANBCWHMOAOS-LLQOJDTPSA-N. The full InChI is InChI=1S/C18H22F3N5O2S/c1-2-13-8-16(18(19,20)21)26-17(23-13)9-15(24-26)12-5-7-25(11-12)29(27,28)14-4-3-6-22-10-14/h3-4,6,9-10,12-13,16,23H,2,5,7-8,11H2,1H3/t12?,13-,16-/m1/s1.
What are the key properties of (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 429.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-ethyl-2-(1-pyridin-3-ylsulfonylpyrrolidin-3-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136761207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).