4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one

C23H29F2N7O2S2 — CID 145414227

About 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one

4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 145414227) has the molecular formula C23H29F2N7O2S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one
• PubChem CID: 145414227
• Molecular Formula: C23H29F2N7O2S2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one
• SMILES: CC(C)(C)SNC1COCC12CCN(c1cnc(Sc3ccnc4c3C(F)(F)C(=O)N4)c(N)n1)CC2
• InChI: InChI=1S/C23H29F2N7O2S2/c1-21(2,3)36-31-14-11-34-12-22(14)5-8-32(9-6-22)15-10-28-19(17(26)29-15)35-13-4-7-27-18-16(13)23(24,25)20(33)30-18/h4,7,10,14,31H,5-6,8-9,11-12H2,1-3H3,(H2,26,29)(H,27,30,33)
• InChIKey: RDGPFDDKHMSPRY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one?

The IUPAC name of 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one (CID 145414227) is 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one.

What is the SMILES notation for 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one?

The canonical SMILES for 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one is CC(C)(C)SNC1COCC12CCN(c1cnc(Sc3ccnc4c3C(F)(F)C(=O)N4)c(N)n1)CC2.

What is the InChIKey of 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one?

The InChIKey is RDGPFDDKHMSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O2S2/c1-21(2,3)36-31-14-11-34-12-22(14)5-8-32(9-6-22)15-10-28-19(17(26)29-15)35-13-4-7-27-18-16(13)23(24,25)20(33)30-18/h4,7,10,14,31H,5-6,8-9,11-12H2,1-3H3,(H2,26,29)(H,27,30,33).

What are the key properties of 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one?

4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 537.66 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-5-[4-(tert-butylsulfanylamino)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 145414227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).