(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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one

C112H116F2N26O9 — CID 157338779

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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 157338779) has the molecular formula C112H116F2N26O9 and a molecular weight of 2008.33 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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one
• PubChem CID: 157338779
• Molecular Formula: C112H116F2N26O9
• Molecular Weight: 2008.33 g/mol
• Exact Mass: 2006.94
• 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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one
• SMILES: CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)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/C40H44N8O3.C36H35F2N9O3.C36H37N9O3/c1-27(2)51-35-12-10-32(23-41-35)37-34-21-33(11-9-31(34)22-42-37)48-20-16-40(39(48)50)15-4-17-46(25-40)24-36(49)47-18-13-29(14-19-47)28-5-7-30(8-6-28)38-43-26-45(3)44-38;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/h5-13,21,23,26-27H,4,14-20,22,24-25H2,1-3H3;2-10,18,22,35H,11-17,19-21H2,1H3;2-10,18,23,46H,11-17,19-22H2,1H3/t40-;2*36-/m000/s1
• InChIKey: BGDOYMIUCZKAOL-PFQXYAEJSA-N
• XLogP: 11.98
• TPSA: 363.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.33
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one (CID 157338779) 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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one?

The InChIKey is BGDOYMIUCZKAOL-PFQXYAEJSA-N. The full InChI is InChI=1S/C40H44N8O3.C36H35F2N9O3.C36H37N9O3/c1-27(2)51-35-12-10-32(23-41-35)37-34-21-33(11-9-31(34)22-42-37)48-20-16-40(39(48)50)15-4-17-46(25-40)24-36(49)47-18-13-29(14-19-47)28-5-7-30(8-6-28)38-43-26-45(3)44-38;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/h5-13,21,23,26-27H,4,14-20,22,24-25H2,1-3H3;2-10,18,22,35H,11-17,19-21H2,1H3;2-10,18,23,46H,11-17,19-22H2,1H3/t40-;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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 2008.33 g/mol, XLogP of 11.98, 23 rotatable bonds, 1 hydrogen bond donors, and 29 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)-9-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 157338779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).