1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

C21H22F3N5O2S — CID 67257707

IUPAC1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(O[C@@H]3CCNC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12-7-13(16-11-27-18(32-16)20(2,30)21(22,23)24)9-14(8-12)28-19-26-6-4-17(29-19)31-15-3-5-25-10-15/h4,6-9,11,15,25,30H,3,5,10H2,1-2H3,(H,26,28,29)/t15-,20?/m1/s1
InChIKeyDPPDRWJKOGCNJX-IWPPFLRJSA-N
MW465.50 g/mol
LogP4.16
Rot. Bonds6

About 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 67257707) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID67257707
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(O[C@@H]3CCNC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12-7-13(16-11-27-18(32-16)20(2,30)21(22,23)24)9-14(8-12)28-19-26-6-4-17(29-19)31-15-3-5-25-10-15/h4,6-9,11,15,25,30H,3,5,10H2,1-2H3,(H,26,28,29)/t15-,20?/m1/s1
InChIKeyDPPDRWJKOGCNJX-IWPPFLRJSA-N
XLogP4.16
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol 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 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (CID 67257707) is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is Cc1cc(Nc2nccc(O[C@@H]3CCNC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is DPPDRWJKOGCNJX-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-12-7-13(16-11-27-18(32-16)20(2,30)21(22,23)24)9-14(8-12)28-19-26-6-4-17(29-19)31-15-3-5-25-10-15/h4,6-9,11,15,25,30H,3,5,10H2,1-2H3,(H,26,28,29)/t15-,20?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 465.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 67257707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).