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

C19H20Cl2F3N5S — CID 134182941

IUPAC(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H20Cl2F3N5S/c20-14-11(3-7-26-16(14)21)30-17-15(19(22,23)24)28-13(10-27-17)29-8-5-18(6-9-29)4-1-2-12(18)25/h3,7,10,12H,1-2,4-6,8-9,25H2/t12-/m1/s1
InChIKeyBMXRTORJYWPUKS-GFCCVEGCSA-N
MW478.37 g/mol
LogP5.45
Rot. Bonds3

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

(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 134182941) has the molecular formula C19H20Cl2F3N5S and a molecular weight of 478.37 g/mol. Its IUPAC name is (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID134182941
Molecular FormulaC19H20Cl2F3N5S
Molecular Weight478.37 g/mol
Exact Mass477.08
IUPAC Name(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(C(F)(F)F)n1)CC2
InChIInChI=1S/C19H20Cl2F3N5S/c20-14-11(3-7-26-16(14)21)30-17-15(19(22,23)24)28-13(10-27-17)29-8-5-18(6-9-29)4-1-2-12(18)25/h3,7,10,12H,1-2,4-6,8-9,25H2/t12-/m1/s1
InChIKeyBMXRTORJYWPUKS-GFCCVEGCSA-N
XLogP5.45
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Sitneprotafib
CID 142434183
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
US10301278, Example 29
CID 118239475
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247999
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118248000
US10301278, Example 30
CID 118248909
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
US10858359, Example 74
CID 132223029
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-amine
CID 135337362
(2R)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-amine
CID 135337592
US10934302, Example 87
CID 142433994

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 134182941) is (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)c(C(F)(F)F)n1)CC2.
What is the InChIKey of (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BMXRTORJYWPUKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20Cl2F3N5S/c20-14-11(3-7-26-16(14)21)30-17-15(19(22,23)24)28-13(10-27-17)29-8-5-18(6-9-29)4-1-2-12(18)25/h3,7,10,12H,1-2,4-6,8-9,25H2/t12-/m1/s1.
What are the key properties of (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 478.37 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 134182941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).