(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol

C16H19F3N6OS — CID 139365351

IUPAC(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
SMILESC[C@@]1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O
InChIInChI=1S/C16H19F3N6OS/c1-15(21)4-6-25(8-10(15)26)11-7-23-14(13(20)24-11)27-9-3-2-5-22-12(9)16(17,18)19/h2-3,5,7,10,26H,4,6,8,21H2,1H3,(H2,20,24)/t10-,15-/m1/s1
InChIKeyXYFQDYRKMGAGSL-MEBBXXQBSA-N
MW400.43 g/mol
LogP1.91
Rot. Bonds3

About (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol

(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol (PubChem CID 139365351) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
PubChem CID139365351
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
SMILESC[C@@]1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O
InChIInChI=1S/C16H19F3N6OS/c1-15(21)4-6-25(8-10(15)26)11-7-23-14(13(20)24-11)27-9-3-2-5-22-12(9)16(17,18)19/h2-3,5,7,10,26H,4,6,8,21H2,1H3,(H2,20,24)/t10-,15-/m1/s1
InChIKeyXYFQDYRKMGAGSL-MEBBXXQBSA-N
XLogP1.91
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol (CID 139365351) is (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol is C[C@@]1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The InChIKey is XYFQDYRKMGAGSL-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-15(21)4-6-25(8-10(15)26)11-7-23-14(13(20)24-11)27-9-3-2-5-22-12(9)16(17,18)19/h2-3,5,7,10,26H,4,6,8,21H2,1H3,(H2,20,24)/t10-,15-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
(3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol has a molecular weight of 400.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 139365351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).