(3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H28F2N8O — CID 167366327

About (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366327) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 167366327
• Molecular Formula: C25H28F2N8O
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.24
• IUPAC Name: (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C(F)F)CCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
• InChI: InChI=1S/C25H28F2N8O/c1-14-21(28)25(13-36-14)6-9-34(10-7-25)19-12-30-20-23(31-19)32-33-24(20)35-8-5-16(22(26)27)17-11-15(29-2)3-4-18(17)35/h3-4,11-12,14,16,21-22H,5-10,13,28H2,1H3,(H,31,32,33)/t14-,16?,21+/m0/s1
• InChIKey: MJULORBTONLEAA-YYCTWMQJSA-N
• XLogP: 4.13
• TPSA: 100.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366327) is (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

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

The canonical SMILES for (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is [C-]#[N+]c1ccc2c(c1)C(C(F)F)CCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.

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

The InChIKey is MJULORBTONLEAA-YYCTWMQJSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-14-21(28)25(13-36-14)6-9-34(10-7-25)19-12-30-20-23(31-19)32-33-24(20)35-8-5-16(22(26)27)17-11-15(29-2)3-4-18(17)35/h3-4,11-12,14,16,21-22H,5-10,13,28H2,1H3,(H,31,32,33)/t14-,16?,21+/m0/s1.

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

(3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 494.55 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[3-[4-(difluoromethyl)-6-isocyano-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).