2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C23H27F3N4O2 — CID 92588924

IUPAC2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(CN2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC
InChIInChI=1S/C23H27F3N4O2/c1-4-17-11-21(23(24,25)26)30-22(27-17)12-18(28-30)16-8-9-29(14-16)13-15-6-7-19(32-5-2)20(10-15)31-3/h6-7,10-12,16H,4-5,8-9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyAGYZDDYNCANSOZ-INIZCTEOSA-N
MW448.49 g/mol
LogP4.71
Rot. Bonds7

About 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 92588924) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID92588924
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(CN2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC
InChIInChI=1S/C23H27F3N4O2/c1-4-17-11-21(23(24,25)26)30-22(27-17)12-18(28-30)16-8-9-29(14-16)13-15-6-7-19(32-5-2)20(10-15)31-3/h6-7,10-12,16H,4-5,8-9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyAGYZDDYNCANSOZ-INIZCTEOSA-N
XLogP4.71
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238539
5-ethyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238453
(4,5-dimethoxy-1H-indol-2-yl)-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 46951326
2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553458
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
1-benzofuran-2-yl-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243486
3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92593920
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238446
5-ethyl-2-[1-(1-ethylpiperidin-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955749

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 92588924) is 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCOc1ccc(CN2CC[C@H](c3cc4nc(CC)cc(C(F)(F)F)n4n3)C2)cc1OC.
What is the InChIKey of 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is AGYZDDYNCANSOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-4-17-11-21(23(24,25)26)30-22(27-17)12-18(28-30)16-8-9-29(14-16)13-15-6-7-19(32-5-2)20(10-15)31-3/h6-7,10-12,16H,4-5,8-9,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 448.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 92588924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).