[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C23H20F3N7O2S — CID 164613378

IUPAC[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C23H20F3N7O2S/c1-14-12-33(19(29-14)15-3-2-4-17(11-15)35-23(24,25)26)18-5-7-28-22(31-18)30-16-6-9-32(13-16)21(34)20-27-8-10-36-20/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,28,30,31)/t16-/m1/s1
InChIKeyFUFSUOOXJAQCGB-MRXNPFEDSA-N
MW515.52 g/mol
LogP4.32
Rot. Bonds6

About [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 164613378) has the molecular formula C23H20F3N7O2S and a molecular weight of 515.52 g/mol. Its IUPAC name is [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID164613378
Molecular FormulaC23H20F3N7O2S
Molecular Weight515.52 g/mol
Exact Mass515.14
IUPAC Name[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C23H20F3N7O2S/c1-14-12-33(19(29-14)15-3-2-4-17(11-15)35-23(24,25)26)18-5-7-28-22(31-18)30-16-6-9-32(13-16)21(34)20-27-8-10-36-20/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,28,30,31)/t16-/m1/s1
InChIKeyFUFSUOOXJAQCGB-MRXNPFEDSA-N
XLogP4.32
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 164613378) is [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is Cc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is FUFSUOOXJAQCGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20F3N7O2S/c1-14-12-33(19(29-14)15-3-2-4-17(11-15)35-23(24,25)26)18-5-7-28-22(31-18)30-16-6-9-32(13-16)21(34)20-27-8-10-36-20/h2-5,7-8,10-12,16H,6,9,13H2,1H3,(H,28,30,31)/t16-/m1/s1.
What are the key properties of [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 515.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[4-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 164613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).