(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one

C22H24F3N7O — CID 137440052

IUPAC(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
SMILES[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@H]1C(C)C
InChIInChI=1S/C22H24F3N7O/c1-13(2)18-10-27-21(33)32(18)19-8-9-26-20(30-19)29-14(3)17-11-31(12-28-17)16-6-4-15(5-7-16)22(23,24)25/h4-9,11-14,18H,10H2,1-3H3,(H,27,33)(H,26,29,30)/t14-,18+/m0/s1/i10D2
InChIKeyLVRDYDOHWFEBQG-RDMILJEOSA-N
MW461.49 g/mol
LogP4.41
Rot. Bonds6

About (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one

(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one (PubChem CID 137440052) has the molecular formula C22H24F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one.

Molecular Properties

Compound Name(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
PubChem CID137440052
Molecular FormulaC22H24F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.21
IUPAC Name(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
SMILES[2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@H]1C(C)C
InChIInChI=1S/C22H24F3N7O/c1-13(2)18-10-27-21(33)32(18)19-8-9-26-20(30-19)29-14(3)17-11-31(12-28-17)16-6-4-15(5-7-16)22(23,24)25/h4-9,11-14,18H,10H2,1-3H3,(H,27,33)(H,26,29,30)/t14-,18+/m0/s1/i10D2
InChIKeyLVRDYDOHWFEBQG-RDMILJEOSA-N
XLogP4.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?
The IUPAC name of (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one (CID 137440052) is (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one.
What is the SMILES notation for (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?
The canonical SMILES for (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one is [2H]C1([2H])NC(=O)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)[C@H]1C(C)C.
What is the InChIKey of (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?
The InChIKey is LVRDYDOHWFEBQG-RDMILJEOSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-13(2)18-10-27-21(33)32(18)19-8-9-26-20(30-19)29-14(3)17-11-31(12-28-17)16-6-4-15(5-7-16)22(23,24)25/h4-9,11-14,18H,10H2,1-3H3,(H,27,33)(H,26,29,30)/t14-,18+/m0/s1/i10D2.
What are the key properties of (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one?
(5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dideuterio-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 137440052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).