(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine

C20H22F3N7S — CID 135388182

IUPAC(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)16-12(3-2-8-25-16)31-18-15-17(28-29-18)27-14(11-26-15)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,27,28,29)/t13-/m1/s1
InChIKeyNPYSXUAVHUIHSS-CYBMUJFWSA-N
MW449.51 g/mol
LogP4.02
Rot. Bonds3

About (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388182) has the molecular formula C20H22F3N7S and a molecular weight of 449.51 g/mol. Its IUPAC name is (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID135388182
Molecular FormulaC20H22F3N7S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)16-12(3-2-8-25-16)31-18-15-17(28-29-18)27-14(11-26-15)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,27,28,29)/t13-/m1/s1
InChIKeyNPYSXUAVHUIHSS-CYBMUJFWSA-N
XLogP4.02
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine (CID 135388182) is (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2.
What is the InChIKey of (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NPYSXUAVHUIHSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3N7S/c21-20(22,23)16-12(3-2-8-25-16)31-18-15-17(28-29-18)27-14(11-26-15)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,27,28,29)/t13-/m1/s1.
What are the key properties of (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).