(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol

C20H25F3N6OS — CID 118247758

IUPAC(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
SMILESCN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C20H25F3N6OS/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28)/t12-,14+/m0/s1
InChIKeyCKEMHJXRCLBUAU-GXTWGEPZSA-N
MW454.52 g/mol
LogP2.95
Rot. Bonds4

About (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol

(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol (PubChem CID 118247758) has the molecular formula C20H25F3N6OS and a molecular weight of 454.52 g/mol. Its IUPAC name is (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol.

Molecular Properties

Compound Name(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
PubChem CID118247758
Molecular FormulaC20H25F3N6OS
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Name(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
SMILESCN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C20H25F3N6OS/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28)/t12-,14+/m0/s1
InChIKeyCKEMHJXRCLBUAU-GXTWGEPZSA-N
XLogP2.95
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The IUPAC name of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol (CID 118247758) is (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol.
What is the SMILES notation for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The canonical SMILES for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol is CN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.
What is the InChIKey of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The InChIKey is CKEMHJXRCLBUAU-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H25F3N6OS/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28)/t12-,14+/m0/s1.
What are the key properties of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol has a molecular weight of 454.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol is sourced from PubChem (CID 118247758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).