[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

C21H22F3N5O2S — CID 58974758

IUPAC[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCC[C@H]4CO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2S/c1-31-16-8-13(21(22,23)24)7-14(9-16)27-20-25-5-4-18(28-20)19-26-10-17(32-19)11-29-6-2-3-15(29)12-30/h4-5,7-10,15,30H,2-3,6,11-12H2,1H3,(H,25,27,28)/t15-/m0/s1
InChIKeyZCUOLYKQYKHJTI-HNNXBMFYSA-N
MW465.50 g/mol
LogP4.33
Rot. Bonds7

About [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 58974758) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID58974758
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCC[C@H]4CO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2S/c1-31-16-8-13(21(22,23)24)7-14(9-16)27-20-25-5-4-18(28-20)19-26-10-17(32-19)11-29-6-2-3-15(29)12-30/h4-5,7-10,15,30H,2-3,6,11-12H2,1H3,(H,25,27,28)/t15-/m0/s1
InChIKeyZCUOLYKQYKHJTI-HNNXBMFYSA-N
XLogP4.33
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (CID 58974758) is [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is COc1cc(Nc2nccc(-c3ncc(CN4CCC[C@H]4CO)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is ZCUOLYKQYKHJTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-31-16-8-13(21(22,23)24)7-14(9-16)27-20-25-5-4-18(28-20)19-26-10-17(32-19)11-29-6-2-3-15(29)12-30/h4-5,7-10,15,30H,2-3,6,11-12H2,1H3,(H,25,27,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 465.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58974758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).