[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone

C20H20F3N5O — CID 44591850

IUPAC[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1
InChIInChI=1S/C20H20F3N5O/c21-14-10-16(23)15(22)8-13(14)9-17(24)12-2-6-27(7-3-12)19(29)18-11-26-20-25-4-1-5-28(18)20/h1,4-5,8,10-12,17H,2-3,6-7,9,24H2/t17-/m1/s1
InChIKeyDOHKHSZNXWSFJH-QGZVFWFLSA-N
MW403.41 g/mol
LogP2.57
Rot. Bonds4

About [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone

[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone (PubChem CID 44591850) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone
PubChem CID44591850
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1
InChIInChI=1S/C20H20F3N5O/c21-14-10-16(23)15(22)8-13(14)9-17(24)12-2-6-27(7-3-12)19(29)18-11-26-20-25-4-1-5-28(18)20/h1,4-5,8,10-12,17H,2-3,6-7,9,24H2/t17-/m1/s1
InChIKeyDOHKHSZNXWSFJH-QGZVFWFLSA-N
XLogP2.57
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The IUPAC name of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone (CID 44591850) is [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone is N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1.
What is the InChIKey of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The InChIKey is DOHKHSZNXWSFJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-14-10-16(23)15(22)8-13(14)9-17(24)12-2-6-27(7-3-12)19(29)18-11-26-20-25-4-1-5-28(18)20/h1,4-5,8,10-12,17H,2-3,6-7,9,24H2/t17-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone?
[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone has a molecular weight of 403.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 44591850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).