2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide

C79H102F6N16O11S2 — CID 154962882

About 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide

2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 154962882) has the molecular formula C79H102F6N16O11S2 and a molecular weight of 1629.91 g/mol. Its IUPAC name is 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 154962882
• Molecular Formula: C79H102F6N16O11S2
• Molecular Weight: 1629.91 g/mol
• Exact Mass: 1628.73
• IUPAC Name: 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide
• SMILES: C/C=S(/NC(C)(C)C)c1cccc(NC(=O)c2ccc(C(O)(CO)C(F)(F)F)nc2N2CCC3(CC2)CC3CC(O)(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)n3)c(N3CCC4(CC3)CC4N(c3ccc(C(=O)Nc4cccc(N5CCO[C@H](C)C5)n4)c(N4CCC5(CC4)CC5)n3)C(C)(CO)CO)n2)C(F)(F)F)n1
• InChI: InChI=1S/C79H102F6N16O11S2/c1-10-113(95-70(3,4)5)62-18-12-15-58(89-62)92-67(105)52-21-24-55(77(109,48-104)79(83,84)85)87-65(52)98-36-30-74(31-37-98)42-50(74)43-76(108,78(80,81)82)54-23-20-51(68(106)93-59-16-13-19-63(90-59)114(110,111)96-71(6,7)8)64(86-54)99-38-32-75(33-39-99)44-56(75)101(72(9,46-102)47-103)61-25-22-53(66(94-61)97-34-28-73(26-27-73)29-35-97)69(107)91-57-14-11-17-60(88-57)100-40-41-112-49(2)45-100/h10-25,49-50,56,95-96,102-104,108-109H,26-48H2,1-9H3,(H,88,91,107)(H,89,92,105)(H,90,93,106)/t49-,50?,56?,76?,77?,113?/m1/s1
• InChIKey: NLLMYDJUDFKBKH-JVBZQZQLSA-N
• XLogP: 10.05
• TPSA: 349.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.91
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide (CID 154962882) is 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide is C/C=S(/NC(C)(C)C)c1cccc(NC(=O)c2ccc(C(O)(CO)C(F)(F)F)nc2N2CCC3(CC2)CC3CC(O)(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)n3)c(N3CCC4(CC3)CC4N(c3ccc(C(=O)Nc4cccc(N5CCO[C@H](C)C5)n4)c(N4CCC5(CC4)CC5)n3)C(C)(CO)CO)n2)C(F)(F)F)n1.

What is the InChIKey of 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide?

The InChIKey is NLLMYDJUDFKBKH-JVBZQZQLSA-N. The full InChI is InChI=1S/C79H102F6N16O11S2/c1-10-113(95-70(3,4)5)62-18-12-15-58(89-62)92-67(105)52-21-24-55(77(109,48-104)79(83,84)85)87-65(52)98-36-30-74(31-37-98)42-50(74)43-76(108,78(80,81)82)54-23-20-51(68(106)93-59-16-13-19-63(90-59)114(110,111)96-71(6,7)8)64(86-54)99-38-32-75(33-39-99)44-56(75)101(72(9,46-102)47-103)61-25-22-53(66(94-61)97-34-28-73(26-27-73)29-35-97)69(107)91-57-14-11-17-60(88-57)100-40-41-112-49(2)45-100/h10-25,49-50,56,95-96,102-104,108-109H,26-48H2,1-9H3,(H,88,91,107)(H,89,92,105)(H,90,93,106)/t49-,50?,56?,76?,77?,113?/m1/s1.

What are the key properties of 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide?

2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 1629.91 g/mol, XLogP of 10.05, 24 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]carbamoyl]-2-pyridinyl]-(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-azaspiro[2.5]octan-6-yl]-6-[3-[6-[3-[[6-[(E)-(tert-butylamino)-ethylidene-λ4-sulfanyl]-2-pyridinyl]carbamoyl]-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 154962882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).