(S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C22H30ClFN6OS2 — CID 118247984

About (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118247984) has the molecular formula C22H30ClFN6OS2 and a molecular weight of 513.11 g/mol. Its IUPAC name is (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 118247984
• Molecular Formula: C22H30ClFN6OS2
• Molecular Weight: 513.11 g/mol
• Exact Mass: 512.16
• IUPAC Name: (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(F)c3Cl)c(N)n1)CC2
• InChI: InChI=1S/C22H30ClFN6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33+/m1/s1
• InChIKey: WJTYWWRYTKJYCY-CAROCFPZSA-N
• XLogP: 4.59
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118247984) is (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(F)c3Cl)c(N)n1)CC2.

What is the InChIKey of (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is WJTYWWRYTKJYCY-CAROCFPZSA-N. The full InChI is InChI=1S/C22H30ClFN6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33+/m1/s1.

What are the key properties of (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 513.11 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118247984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).