(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

C109H115F2N27O9 — CID 159652952

About (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 159652952) has the molecular formula C109H115F2N27O9 and a molecular weight of 1985.29 g/mol. Its IUPAC name is (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 159652952
• Molecular Formula: C109H115F2N27O9
• Molecular Weight: 1985.29 g/mol
• Exact Mass: 1983.93
• IUPAC Name: (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1.Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(CO)nc6)=NC7)C5=O)C4)CC3)cc2)n1.Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(OC(F)F)nc6)=NC7)C5=O)C4)CC3)cc2)n1
• InChI: InChI=1S/C37H43N9O3.C36H35F2N9O3.C36H37N9O3/c1-24(2)49-29-7-5-25(16-38-29)31-32-26(17-39-31)4-6-28(41-32)46-15-11-35(34(46)48)10-14-44(22-35)18-30(47)45-12-8-27(9-13-45)36-19-37(20-36,21-36)33-40-23-43(3)42-33;1-44-22-41-33(43-44)25-4-2-23(3-5-25)24-10-14-46(15-11-24)30(48)20-45-16-12-36(21-45)13-17-47(34(36)49)28-8-6-27-19-40-31(32(27)42-28)26-7-9-29(39-18-26)50-35(37)38;1-42-23-39-34(41-42)26-4-2-24(3-5-26)25-10-14-44(15-11-25)31(47)20-43-16-12-36(22-43)13-17-45(35(36)48)30-9-7-28-19-38-32(33(28)40-30)27-6-8-29(21-46)37-18-27/h4-8,16,23-24H,9-15,17-22H2,1-3H3;2-10,18,22,35H,11-17,19-21H2,1H3;2-10,18,23,46H,11-17,19-22H2,1H3/t35-,36?,37?;2*36-/m000/s1
• InChIKey: MRUPDYPPUPREEH-QIXNOCOASA-N
• XLogP: 10.28
• TPSA: 376.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.29
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 159652952) is (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1.Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(CO)nc6)=NC7)C5=O)C4)CC3)cc2)n1.Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(OC(F)F)nc6)=NC7)C5=O)C4)CC3)cc2)n1.

What is the InChIKey of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is MRUPDYPPUPREEH-QIXNOCOASA-N. The full InChI is InChI=1S/C37H43N9O3.C36H35F2N9O3.C36H37N9O3/c1-24(2)49-29-7-5-25(16-38-29)31-32-26(17-39-31)4-6-28(41-32)46-15-11-35(34(46)48)10-14-44(22-35)18-30(47)45-12-8-27(9-13-45)36-19-37(20-36,21-36)33-40-23-43(3)42-33;1-44-22-41-33(43-44)25-4-2-23(3-5-25)24-10-14-46(15-11-24)30(48)20-45-16-12-36(21-45)13-17-47(34(36)49)28-8-6-27-19-40-31(32(27)42-28)26-7-9-29(39-18-26)50-35(37)38;1-42-23-39-34(41-42)26-4-2-24(3-5-26)25-10-14-44(15-11-25)31(47)20-43-16-12-36(22-43)13-17-45(35(36)48)30-9-7-28-19-38-32(33(28)40-30)27-6-8-29(21-46)37-18-27/h4-8,16,23-24H,9-15,17-22H2,1-3H3;2-10,18,22,35H,11-17,19-21H2,1H3;2-10,18,23,46H,11-17,19-22H2,1H3/t35-,36?,37?;2*36-/m000/s1.

What are the key properties of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 1985.29 g/mol, XLogP of 10.28, 23 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-2-[7-[6-(hydroxymethyl)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 159652952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).