3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol

C17H18F2N4O2S — CID 170787643

IUPAC3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol
SMILESCc1cc(O)c(-n2cc3sc(NC[C@@H](C)O)nc3n2)c(C2CC2(F)F)c1
InChIInChI=1S/C17H18F2N4O2S/c1-8-3-10(11-5-17(11,18)19)14(12(25)4-8)23-7-13-15(22-23)21-16(26-13)20-6-9(2)24/h3-4,7,9,11,24-25H,5-6H2,1-2H3,(H,20,21,22)/t9-,11?/m1/s1
InChIKeySWPQQDSHAWGYIS-BFHBGLAWSA-N
MW380.42 g/mol
LogP3.41
Rot. Bonds5

About 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol

3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol (PubChem CID 170787643) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol.

Molecular Properties

Compound Name3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol
PubChem CID170787643
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol
SMILESCc1cc(O)c(-n2cc3sc(NC[C@@H](C)O)nc3n2)c(C2CC2(F)F)c1
InChIInChI=1S/C17H18F2N4O2S/c1-8-3-10(11-5-17(11,18)19)14(12(25)4-8)23-7-13-15(22-23)21-16(26-13)20-6-9(2)24/h3-4,7,9,11,24-25H,5-6H2,1-2H3,(H,20,21,22)/t9-,11?/m1/s1
InChIKeySWPQQDSHAWGYIS-BFHBGLAWSA-N
XLogP3.41
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol?
The IUPAC name of 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol (CID 170787643) is 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol.
What is the SMILES notation for 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol?
The canonical SMILES for 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol is Cc1cc(O)c(-n2cc3sc(NC[C@@H](C)O)nc3n2)c(C2CC2(F)F)c1.
What is the InChIKey of 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol?
The InChIKey is SWPQQDSHAWGYIS-BFHBGLAWSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-8-3-10(11-5-17(11,18)19)14(12(25)4-8)23-7-13-15(22-23)21-16(26-13)20-6-9(2)24/h3-4,7,9,11,24-25H,5-6H2,1-2H3,(H,20,21,22)/t9-,11?/m1/s1.
What are the key properties of 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol?
3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol has a molecular weight of 380.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopropyl)-2-[5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-5-methylphenol is sourced from PubChem (CID 170787643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).