(S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C34H45FN8O3S — CID 153497641

About (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 153497641) has the molecular formula C34H45FN8O3S and a molecular weight of 664.85 g/mol. Its IUPAC name is (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 153497641
• Molecular Formula: C34H45FN8O3S
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.33
• IUPAC Name: (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: [C-]#[N+]c1ccc2c(c1F)C(C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N[S@@](=O)C(C)(C)C)cnc12
• InChI: InChI=1S/C34H45FN8O3S/c1-21-12-15-42(24-11-10-23(36-6)28(35)27(21)24)32-29-31(43(39-32)26-9-7-8-18-45-26)38-25(19-37-29)41-16-13-34(14-17-41)20-46-22(2)30(34)40-47(44)33(3,4)5/h10-11,19,21-22,26,30,40H,7-9,12-18,20H2,1-5H3/t21?,22-,26?,30+,47-/m0/s1
• InChIKey: CDZIIMVUZABNAS-GIEBSVSUSA-N
• XLogP: 6.29
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 153497641) is (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is [C-]#[N+]c1ccc2c(c1F)C(C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N[S@@](=O)C(C)(C)C)cnc12.

What is the InChIKey of (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is CDZIIMVUZABNAS-GIEBSVSUSA-N. The full InChI is InChI=1S/C34H45FN8O3S/c1-21-12-15-42(24-11-10-23(36-6)28(35)27(21)24)32-29-31(43(39-32)26-9-7-8-18-45-26)38-25(19-37-29)41-16-13-34(14-17-41)20-46-22(2)30(34)40-47(44)33(3,4)5/h10-11,19,21-22,26,30,40H,7-9,12-18,20H2,1-5H3/t21?,22-,26?,30+,47-/m0/s1.

What are the key properties of (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 664.85 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).