(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one

C22H32F3N5O2S — CID 155754486

IUPAC(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one
SMILESCSc1ncc2c(n1)N(C)N(CC1(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC13CCCC3)C2
InChIInChI=1S/C22H32F3N5O2S/c1-15(10-22(23,24)25)18(31)29-9-8-21(32,20(13-29)6-4-5-7-20)14-30-12-16-11-26-19(33-3)27-17(16)28(30)2/h11,15,32H,4-10,12-14H2,1-3H3/t15-,21?/m1/s1
InChIKeyQQWDJYLAEJWCDC-RBFZIWAESA-N
MW487.59 g/mol
LogP3.48
Rot. Bonds5

About (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one

(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one (PubChem CID 155754486) has the molecular formula C22H32F3N5O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one
PubChem CID155754486
Molecular FormulaC22H32F3N5O2S
Molecular Weight487.59 g/mol
Exact Mass487.22
IUPAC Name(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one
SMILESCSc1ncc2c(n1)N(C)N(CC1(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC13CCCC3)C2
InChIInChI=1S/C22H32F3N5O2S/c1-15(10-22(23,24)25)18(31)29-9-8-21(32,20(13-29)6-4-5-7-20)14-30-12-16-11-26-19(33-3)27-17(16)28(30)2/h11,15,32H,4-10,12-14H2,1-3H3/t15-,21?/m1/s1
InChIKeyQQWDJYLAEJWCDC-RBFZIWAESA-N
XLogP3.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one (CID 155754486) is (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one is CSc1ncc2c(n1)N(C)N(CC1(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC13CCCC3)C2.
What is the InChIKey of (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one?
The InChIKey is QQWDJYLAEJWCDC-RBFZIWAESA-N. The full InChI is InChI=1S/C22H32F3N5O2S/c1-15(10-22(23,24)25)18(31)29-9-8-21(32,20(13-29)6-4-5-7-20)14-30-12-16-11-26-19(33-3)27-17(16)28(30)2/h11,15,32H,4-10,12-14H2,1-3H3/t15-,21?/m1/s1.
What are the key properties of (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one?
(2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one has a molecular weight of 487.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-1-[10-hydroxy-10-[(1-methyl-6-methylsulfanyl-3H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]-7-azaspiro[4.5]decan-7-yl]-2-methylbutan-1-one is sourced from PubChem (CID 155754486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).