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

C17H21F3N6OS — CID 118248939

IUPAC(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O
InChIInChI=1S/C17H21F3N6OS/c1-16(9-21)4-6-26(8-11(16)27)12-7-24-15(14(22)25-12)28-10-3-2-5-23-13(10)17(18,19)20/h2-3,5,7,11,27H,4,6,8-9,21H2,1H3,(H2,22,25)/t11-,16+/m1/s1
InChIKeyCPQFKKZFAQQUET-BZNIZROVSA-N
MW414.46 g/mol
LogP2.16
Rot. Bonds4

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

(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol (PubChem CID 118248939) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
PubChem CID118248939
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol
SMILESC[C@@]1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O
InChIInChI=1S/C17H21F3N6OS/c1-16(9-21)4-6-26(8-11(16)27)12-7-24-15(14(22)25-12)28-10-3-2-5-23-13(10)17(18,19)20/h2-3,5,7,11,27H,4,6,8-9,21H2,1H3,(H2,22,25)/t11-,16+/m1/s1
InChIKeyCPQFKKZFAQQUET-BZNIZROVSA-N
XLogP2.16
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol (CID 118248939) is (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol is C[C@@]1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
The InChIKey is CPQFKKZFAQQUET-BZNIZROVSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-16(9-21)4-6-26(8-11(16)27)12-7-24-15(14(22)25-12)28-10-3-2-5-23-13(10)17(18,19)20/h2-3,5,7,11,27H,4,6,8-9,21H2,1H3,(H2,22,25)/t11-,16+/m1/s1.
What are the key properties of (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol?
(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol has a molecular weight of 414.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 118248939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).