2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol

C22H22F3N7OS — CID 67432566

IUPAC2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNc3cc(C)nn3CCO)s2)c1
InChIInChI=1S/C22H22F3N7OS/c1-13-7-15(10-16(8-13)29-21-26-4-3-18(30-21)22(23,24)25)17-11-28-20(34-17)12-27-19-9-14(2)31-32(19)5-6-33/h3-4,7-11,27,33H,5-6,12H2,1-2H3,(H,26,29,30)
InChIKeyGKZFSNKPVCDWKZ-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.78
Rot. Bonds8

About 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol

2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol (PubChem CID 67432566) has the molecular formula C22H22F3N7OS and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol
PubChem CID67432566
Molecular FormulaC22H22F3N7OS
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNc3cc(C)nn3CCO)s2)c1
InChIInChI=1S/C22H22F3N7OS/c1-13-7-15(10-16(8-13)29-21-26-4-3-18(30-21)22(23,24)25)17-11-28-20(34-17)12-27-19-9-14(2)31-32(19)5-6-33/h3-4,7-11,27,33H,5-6,12H2,1-2H3,(H,26,29,30)
InChIKeyGKZFSNKPVCDWKZ-UHFFFAOYSA-N
XLogP4.78
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol (CID 67432566) is 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNc3cc(C)nn3CCO)s2)c1.
What is the InChIKey of 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol?
The InChIKey is GKZFSNKPVCDWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7OS/c1-13-7-15(10-16(8-13)29-21-26-4-3-18(30-21)22(23,24)25)17-11-28-20(34-17)12-27-19-9-14(2)31-32(19)5-6-33/h3-4,7-11,27,33H,5-6,12H2,1-2H3,(H,26,29,30).
What are the key properties of 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol?
2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol has a molecular weight of 489.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 67432566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).