(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H17F3N4O — CID 129393583

IUPAC(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccnc(CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-10(6-11)13-7-12(24)8-23(13)9-15-21-5-4-14(20)22-15/h1-6,12-13,24H,7-9H2,(H2,20,21,22)/t12-,13+/m0/s1
InChIKeyZMFBPIJFVTXVLA-QWHCGFSZSA-N
MW338.33 g/mol
LogP2.39
Rot. Bonds3

About (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129393583) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129393583
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccnc(CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-10(6-11)13-7-12(24)8-23(13)9-15-21-5-4-14(20)22-15/h1-6,12-13,24H,7-9H2,(H2,20,21,22)/t12-,13+/m0/s1
InChIKeyZMFBPIJFVTXVLA-QWHCGFSZSA-N
XLogP2.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480505
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
(3S,5R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393595
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393602
(3S,5S)-1-(1H-imidazol-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 97155334
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
(3R,5R)-1-[(3-methylimidazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393579
(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481895
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393605
(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471341

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129393583) is (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Nc1ccnc(CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is ZMFBPIJFVTXVLA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)11-3-1-2-10(6-11)13-7-12(24)8-23(13)9-15-21-5-4-14(20)22-15/h1-6,12-13,24H,7-9H2,(H2,20,21,22)/t12-,13+/m0/s1.
What are the key properties of (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 338.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129393583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).