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

C17H19ClFN5OS — CID 170787667

IUPAC5-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
SMILESCc1cc(Cl)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1
InChIInChI=1S/C17H19ClFN5OS/c1-9-3-10(18)4-13(25)15(9)24-8-14-16(22-24)21-17(26-14)20-12-5-11(19)6-23(2)7-12/h3-4,8,11-12,25H,5-7H2,1-2H3,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyXIPGHKMBLYLRQF-VXGBXAGGSA-N
MW395.89 g/mol
LogP3.60
Rot. Bonds3

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

5-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol (PubChem CID 170787667) has the molecular formula C17H19ClFN5OS and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-chloro-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-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
PubChem CID170787667
Molecular FormulaC17H19ClFN5OS
Molecular Weight395.89 g/mol
Exact Mass395.10
IUPAC Name5-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol
SMILESCc1cc(Cl)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1
InChIInChI=1S/C17H19ClFN5OS/c1-9-3-10(18)4-13(25)15(9)24-8-14-16(22-24)21-17(26-14)20-12-5-11(19)6-23(2)7-12/h3-4,8,11-12,25H,5-7H2,1-2H3,(H,20,21,22)/t11-,12-/m1/s1
InChIKeyXIPGHKMBLYLRQF-VXGBXAGGSA-N
XLogP3.60
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-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-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol (CID 170787667) is 5-chloro-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-chloro-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-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol is Cc1cc(Cl)cc(O)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1.
What is the InChIKey of 5-chloro-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 XIPGHKMBLYLRQF-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19ClFN5OS/c1-9-3-10(18)4-13(25)15(9)24-8-14-16(22-24)21-17(26-14)20-12-5-11(19)6-23(2)7-12/h3-4,8,11-12,25H,5-7H2,1-2H3,(H,20,21,22)/t11-,12-/m1/s1.
What are the key properties of 5-chloro-2-[5-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3-methylphenol?
5-chloro-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 395.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 170787667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).