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

C19H20F3N7OS — CID 142484926

IUPAC(4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2
InChIInChI=1S/C19H20F3N7OS/c20-19(21,22)15-11(2-1-5-24-15)31-17-14-16(27-28-17)26-13(8-25-14)29-6-3-18(4-7-29)10-30-9-12(18)23/h1-2,5,8,12H,3-4,6-7,9-10,23H2,(H,26,27,28)/t12-/m1/s1
InChIKeyAYZRLXIPBPVFED-GFCCVEGCSA-N
MW451.48 g/mol
LogP2.86
Rot. Bonds3

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

(4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 142484926) has the molecular formula C19H20F3N7OS and a molecular weight of 451.48 g/mol. Its IUPAC name is (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID142484926
Molecular FormulaC19H20F3N7OS
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name(4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2
InChIInChI=1S/C19H20F3N7OS/c20-19(21,22)15-11(2-1-5-24-15)31-17-14-16(27-28-17)26-13(8-25-14)29-6-3-18(4-7-29)10-30-9-12(18)23/h1-2,5,8,12H,3-4,6-7,9-10,23H2,(H,26,27,28)/t12-/m1/s1
InChIKeyAYZRLXIPBPVFED-GFCCVEGCSA-N
XLogP2.86
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 142484926) is (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is N[C@@H]1COCC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2.
What is the InChIKey of (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is AYZRLXIPBPVFED-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F3N7OS/c20-19(21,22)15-11(2-1-5-24-15)31-17-14-16(27-28-17)26-13(8-25-14)29-6-3-18(4-7-29)10-30-9-12(18)23/h1-2,5,8,12H,3-4,6-7,9-10,23H2,(H,26,27,28)/t12-/m1/s1.
What are the key properties of (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 451.48 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 142484926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).