2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C19H18F4N4 — CID 92553458

IUPAC2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4cccc(F)c4)C3)cc2n1
InChIInChI=1S/C19H18F4N4/c1-12-7-17(19(21,22)23)27-18(24-12)9-16(25-27)14-5-6-26(11-14)10-13-3-2-4-15(20)8-13/h2-4,7-9,14H,5-6,10-11H2,1H3/t14-/m0/s1
InChIKeyVDJDQYVPBVCIKA-AWEZNQCLSA-N
MW378.37 g/mol
LogP4.19
Rot. Bonds3

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

2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 92553458) has the molecular formula C19H18F4N4 and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID92553458
Molecular FormulaC19H18F4N4
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4cccc(F)c4)C3)cc2n1
InChIInChI=1S/C19H18F4N4/c1-12-7-17(19(21,22)23)27-18(24-12)9-16(25-27)14-5-6-26(11-14)10-13-3-2-4-15(20)8-13/h2-4,7-9,14H,5-6,10-11H2,1H3/t14-/m0/s1
InChIKeyVDJDQYVPBVCIKA-AWEZNQCLSA-N
XLogP4.19
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238539
2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95802112
2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92588924
5-[[(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methyl]-N,N-dimethylpyrimidin-2-amine
CID 95834716
3-(3-methylpyrazol-1-yl)-1-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110242785
N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 95802104
9H-fluoren-9-ylmethyl (3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 95802116
5-ethyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238453
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449481
2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238446
benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 95802101

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 92553458) is 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4cccc(F)c4)C3)cc2n1.
What is the InChIKey of 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is VDJDQYVPBVCIKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F4N4/c1-12-7-17(19(21,22)23)27-18(24-12)9-16(25-27)14-5-6-26(11-14)10-13-3-2-4-15(20)8-13/h2-4,7-9,14H,5-6,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 378.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 92553458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).