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

C19H19Cl2F3N4S — CID 145442899

IUPAC8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1nc(N2CCC3(CCCC3)CC2)cnc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2F3N4S/c20-14-12(3-8-25-16(14)21)29-17-15(19(22,23)24)27-13(11-26-17)28-9-6-18(7-10-28)4-1-2-5-18/h3,8,11H,1-2,4-7,9-10H2
InChIKeyZGUQAJQRSKWEAA-UHFFFAOYSA-N
MW463.36 g/mol
LogP6.51
Rot. Bonds3

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

8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 145442899) has the molecular formula C19H19Cl2F3N4S and a molecular weight of 463.36 g/mol. Its IUPAC name is 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID145442899
Molecular FormulaC19H19Cl2F3N4S
Molecular Weight463.36 g/mol
Exact Mass462.07
IUPAC Name8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1nc(N2CCC3(CCCC3)CC2)cnc1Sc1ccnc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2F3N4S/c20-14-12(3-8-25-16(14)21)29-17-15(19(22,23)24)27-13(11-26-17)28-9-6-18(7-10-28)4-1-2-5-18/h3,8,11H,1-2,4-7,9-10H2
InChIKeyZGUQAJQRSKWEAA-UHFFFAOYSA-N
XLogP6.51
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
US10336774, Example 77
CID 118238297
US10336774, Example 91
CID 118247712
US10336774, Example 47
CID 118247722
US10336774, Example 92
CID 118247725
US10336774, Example 65
CID 118247766

Frequently Asked Questions

What is the IUPAC name of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane (CID 145442899) is 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane is FC(F)(F)c1nc(N2CCC3(CCCC3)CC2)cnc1Sc1ccnc(Cl)c1Cl.
What is the InChIKey of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is ZGUQAJQRSKWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N4S/c20-14-12(3-8-25-16(14)21)29-17-15(19(22,23)24)27-13(11-26-17)28-9-6-18(7-10-28)4-1-2-5-18/h3,8,11H,1-2,4-7,9-10H2.
What are the key properties of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane?
8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 463.36 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-(trifluoromethyl)pyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 145442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).