5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol

C18H20F3N5O2S — CID 170787669

IUPAC5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
SMILESCc1cc(OC(F)F)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1
InChIInChI=1S/C18H20F3N5O2S/c1-9-3-12(28-17(20)21)5-13(27)15(9)26-8-14-16(24-26)23-18(29-14)22-11-4-10(19)6-25(2)7-11/h3,5,8,10-11,17,27H,4,6-7H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1
InChIKeyLYIDEWHXMIQSJY-GHMZBOCLSA-N
MW427.45 g/mol
LogP3.55
Rot. Bonds5

About 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol

5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol (PubChem CID 170787669) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
PubChem CID170787669
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
SMILESCc1cc(OC(F)F)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1
InChIInChI=1S/C18H20F3N5O2S/c1-9-3-12(28-17(20)21)5-13(27)15(9)26-8-14-16(24-26)23-18(29-14)22-11-4-10(19)6-25(2)7-11/h3,5,8,10-11,17,27H,4,6-7H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1
InChIKeyLYIDEWHXMIQSJY-GHMZBOCLSA-N
XLogP3.55
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol?
The IUPAC name of 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol (CID 170787669) is 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol.
What is the SMILES notation for 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol?
The canonical SMILES for 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol is Cc1cc(OC(F)F)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1.
What is the InChIKey of 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol?
The InChIKey is LYIDEWHXMIQSJY-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c1-9-3-12(28-17(20)21)5-13(27)15(9)26-8-14-16(24-26)23-18(29-14)22-11-4-10(19)6-25(2)7-11/h3,5,8,10-11,17,27H,4,6-7H2,1-2H3,(H,22,23,24)/t10-,11-/m1/s1.
What are the key properties of 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol?
5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol has a molecular weight of 427.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol is sourced from PubChem (CID 170787669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).