2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol

C19H24FN5O2S — CID 170787680

IUPAC2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol
SMILESCOc1cc(C)c(-n2cc3sc(NC[C@@H]4C[C@@H](F)CN(C)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H24FN5O2S/c1-11-4-14(27-3)6-15(26)17(11)25-10-16-18(23-25)22-19(28-16)21-7-12-5-13(20)9-24(2)8-12/h4,6,10,12-13,26H,5,7-9H2,1-3H3,(H,21,22,23)/t12-,13+/m0/s1
InChIKeyYOIZOGZAQDOZBC-QWHCGFSZSA-N
MW405.50 g/mol
LogP3.21
Rot. Bonds5

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

2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol (PubChem CID 170787680) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol.

Molecular Properties

Compound Name2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol
PubChem CID170787680
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC Name2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol
SMILESCOc1cc(C)c(-n2cc3sc(NC[C@@H]4C[C@@H](F)CN(C)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H24FN5O2S/c1-11-4-14(27-3)6-15(26)17(11)25-10-16-18(23-25)22-19(28-16)21-7-12-5-13(20)9-24(2)8-12/h4,6,10,12-13,26H,5,7-9H2,1-3H3,(H,21,22,23)/t12-,13+/m0/s1
InChIKeyYOIZOGZAQDOZBC-QWHCGFSZSA-N
XLogP3.21
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol?
The IUPAC name of 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol (CID 170787680) is 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol.
What is the SMILES notation for 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol?
The canonical SMILES for 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol is COc1cc(C)c(-n2cc3sc(NC[C@@H]4C[C@@H](F)CN(C)C4)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol?
The InChIKey is YOIZOGZAQDOZBC-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-11-4-14(27-3)6-15(26)17(11)25-10-16-18(23-25)22-19(28-16)21-7-12-5-13(20)9-24(2)8-12/h4,6,10,12-13,26H,5,7-9H2,1-3H3,(H,21,22,23)/t12-,13+/m0/s1.
What are the key properties of 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol?
2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol has a molecular weight of 405.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S,5R)-5-fluoro-1-methylpiperidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methoxy-3-methylphenol is sourced from PubChem (CID 170787680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).