[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C24H27F2N7O2 — CID 170207934

IUPAC[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(NCC(F)F)nc(-n2ccnc2)n1)N1CCC(N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C24H27F2N7O2/c25-21(26)12-28-22-11-18(29-24(30-22)33-10-7-27-15-33)23(35)32-9-6-19(20(34)14-32)31-8-5-16-3-1-2-4-17(16)13-31/h1-4,7,10-11,15,19-21,34H,5-6,8-9,12-14H2,(H,28,29,30)/t19?,20-/m1/s1
InChIKeyMAKYORZITVDIFG-GFOWMXPYSA-N
MW483.52 g/mol
LogP1.97
Rot. Bonds6

About [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 170207934) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID170207934
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC Name[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(NCC(F)F)nc(-n2ccnc2)n1)N1CCC(N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C24H27F2N7O2/c25-21(26)12-28-22-11-18(29-24(30-22)33-10-7-27-15-33)23(35)32-9-6-19(20(34)14-32)31-8-5-16-3-1-2-4-17(16)13-31/h1-4,7,10-11,15,19-21,34H,5-6,8-9,12-14H2,(H,28,29,30)/t19?,20-/m1/s1
InChIKeyMAKYORZITVDIFG-GFOWMXPYSA-N
XLogP1.97
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone 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 [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 170207934) is [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is O=C(c1cc(NCC(F)F)nc(-n2ccnc2)n1)N1CCC(N2CCc3ccccc3C2)[C@H](O)C1.
What is the InChIKey of [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is MAKYORZITVDIFG-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c25-21(26)12-28-22-11-18(29-24(30-22)33-10-7-27-15-33)23(35)32-9-6-19(20(34)14-32)31-8-5-16-3-1-2-4-17(16)13-31/h1-4,7,10-11,15,19-21,34H,5-6,8-9,12-14H2,(H,28,29,30)/t19?,20-/m1/s1.
What are the key properties of [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
[6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 483.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-difluoroethylamino)-2-imidazol-1-ylpyrimidin-4-yl]-[(3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 170207934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).