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

C20H25F3N6S — CID 118247934

IUPAC(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1
InChIInChI=1S/C20H25F3N6S/c1-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)30-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28)/t12-,14-/m1/s1
InChIKeyNQGZQKCNPUMNGA-TZMCWYRMSA-N
MW438.52 g/mol
LogP3.97
Rot. Bonds3

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

(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247934) has the molecular formula C20H25F3N6S and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID118247934
Molecular FormulaC20H25F3N6S
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1
InChIInChI=1S/C20H25F3N6S/c1-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)30-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28)/t12-,14-/m1/s1
InChIKeyNQGZQKCNPUMNGA-TZMCWYRMSA-N
XLogP3.97
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (CID 118247934) is (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is C[C@@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1.
What is the InChIKey of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NQGZQKCNPUMNGA-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H25F3N6S/c1-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)30-13-3-2-6-26-16(13)20(21,22)23/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28)/t12-,14-/m1/s1.
What are the key properties of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 438.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).