(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide

C22H29F3N6OS2 — CID 118248006

IUPAC(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C22H29F3N6OS2/c1-20(2,3)34(32)30-15-6-7-21(15)8-11-31(12-9-21)16-13-28-19(18(26)29-16)33-14-5-4-10-27-17(14)22(23,24)25/h4-5,10,13,15,30H,6-9,11-12H2,1-3H3,(H2,26,29)/t15-,34+/m0/s1
InChIKeyHOLXNQYOCCIQTF-QHHMQJFDSA-N
MW514.64 g/mol
LogP4.42
Rot. Bonds5

About (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118248006) has the molecular formula C22H29F3N6OS2 and a molecular weight of 514.64 g/mol. Its IUPAC name is (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID118248006
Molecular FormulaC22H29F3N6OS2
Molecular Weight514.64 g/mol
Exact Mass514.18
IUPAC Name(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C22H29F3N6OS2/c1-20(2,3)34(32)30-15-6-7-21(15)8-11-31(12-9-21)16-13-28-19(18(26)29-16)33-14-5-4-10-27-17(14)22(23,24)25/h4-5,10,13,15,30H,6-9,11-12H2,1-3H3,(H2,26,29)/t15-,34+/m0/s1
InChIKeyHOLXNQYOCCIQTF-QHHMQJFDSA-N
XLogP4.42
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

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
5-(6-Methylsulfonyl-3-pyridinyl)-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
CID 72711842
US10450297, Example 25
CID 57584771
US10301278, Example 56
CID 118239451
US10301278, Example 40
CID 118239840
US10336774, Example 35
CID 118247719
US10336774, Example 47
CID 118247722
US10336774, Example 48
CID 118247757
US10336774, Example 85
CID 118247851

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (CID 118248006) is (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.
What is the InChIKey of (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HOLXNQYOCCIQTF-QHHMQJFDSA-N. The full InChI is InChI=1S/C22H29F3N6OS2/c1-20(2,3)34(32)30-15-6-7-21(15)8-11-31(12-9-21)16-13-28-19(18(26)29-16)33-14-5-4-10-27-17(14)22(23,24)25/h4-5,10,13,15,30H,6-9,11-12H2,1-3H3,(H2,26,29)/t15-,34+/m0/s1.
What are the key properties of (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 514.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118248006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).