2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C18H22FN5OS — CID 170787745

IUPAC2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC[C@H]4CN(C)C[C@H]4F)nc3n2)c(O)c1
InChIInChI=1S/C18H22FN5OS/c1-10-4-11(2)16(14(25)5-10)24-9-15-17(22-24)21-18(26-15)20-6-12-7-23(3)8-13(12)19/h4-5,9,12-13,25H,6-8H2,1-3H3,(H,20,21,22)/t12-,13+/m0/s1
InChIKeyITFORVCIZZKPEK-QWHCGFSZSA-N
MW375.47 g/mol
LogP3.12
Rot. Bonds4

About 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787745) has the molecular formula C18H22FN5OS and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787745
Molecular FormulaC18H22FN5OS
Molecular Weight375.47 g/mol
Exact Mass375.15
IUPAC Name2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC[C@H]4CN(C)C[C@H]4F)nc3n2)c(O)c1
InChIInChI=1S/C18H22FN5OS/c1-10-4-11(2)16(14(25)5-10)24-9-15-17(22-24)21-18(26-15)20-6-12-7-23(3)8-13(12)19/h4-5,9,12-13,25H,6-8H2,1-3H3,(H,20,21,22)/t12-,13+/m0/s1
InChIKeyITFORVCIZZKPEK-QWHCGFSZSA-N
XLogP3.12
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787745) is 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NC[C@H]4CN(C)C[C@H]4F)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is ITFORVCIZZKPEK-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22FN5OS/c1-10-4-11(2)16(14(25)5-10)24-9-15-17(22-24)21-18(26-15)20-6-12-7-23(3)8-13(12)19/h4-5,9,12-13,25H,6-8H2,1-3H3,(H,20,21,22)/t12-,13+/m0/s1.
What are the key properties of 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 375.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).