(5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C108H107F6N21O8 — CID 159409363

About (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 159409363) has the molecular formula C108H107F6N21O8 and a molecular weight of 1941.17 g/mol. Its IUPAC name is (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 159409363
• Molecular Formula: C108H107F6N21O8
• Molecular Weight: 1941.17 g/mol
• Exact Mass: 1939.85
• IUPAC Name: (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)o1.Cc1noc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)n1.Cn1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(C6CC6)=NC7)C5=O)C4)CC3)cc2)n1
• InChI: InChI=1S/C38H35F3N6O3.C37H34F3N7O3.C33H38N8O2/c1-24-20-44-35(50-24)27-4-2-25(3-5-27)26-9-14-46(15-10-26)33(48)22-45-16-11-37(23-45)12-17-47(36(37)49)30-7-6-29-21-43-34(31(29)19-30)28-8-13-42-32(18-28)38(39,40)41;1-23-43-34(50-44-23)26-4-2-24(3-5-26)25-9-14-46(15-10-25)32(48)21-45-16-11-36(22-45)12-17-47(35(36)49)29-7-6-28-20-42-33(30(28)19-29)27-8-13-41-31(18-27)37(38,39)40;1-37-22-35-31(36-37)24-4-7-26(8-5-24)39-14-16-40(17-15-39)29(42)20-38-12-10-33(21-38)11-13-41(32(33)43)27-9-6-25-19-34-30(23-2-3-23)28(25)18-27/h2-9,13,18-20H,10-12,14-17,21-23H2,1H3;2-9,13,18-19H,10-12,14-17,20-22H2,1H3;4-9,18,22-23H,2-3,10-17,19-21H2,1H3/t37-;36-;33-/m000/s1
• InChIKey: LOJLHUSFYZPHTP-SEPWWSEASA-N
• XLogP: 14.69
• TPSA: 293.34 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.17
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 159409363) is (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)o1.Cc1noc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)n1.Cn1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(C6CC6)=NC7)C5=O)C4)CC3)cc2)n1.

What is the InChIKey of (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is LOJLHUSFYZPHTP-SEPWWSEASA-N. The full InChI is InChI=1S/C38H35F3N6O3.C37H34F3N7O3.C33H38N8O2/c1-24-20-44-35(50-24)27-4-2-25(3-5-27)26-9-14-46(15-10-26)33(48)22-45-16-11-37(23-45)12-17-47(36(37)49)30-7-6-29-21-43-34(31(29)19-30)28-8-13-42-32(18-28)38(39,40)41;1-23-43-34(50-44-23)26-4-2-24(3-5-26)25-9-14-46(15-10-25)32(48)21-45-16-11-36(22-45)12-17-47(35(36)49)29-7-6-28-20-42-33(30(28)19-29)27-8-13-41-31(18-27)37(38,39)40;1-37-22-35-31(36-37)24-4-7-26(8-5-24)39-14-16-40(17-15-39)29(42)20-38-12-10-33(21-38)11-13-41(32(33)43)27-9-6-25-19-34-30(23-2-3-23)28(25)18-27/h2-9,13,18-20H,10-12,14-17,21-23H2,1H3;2-9,13,18-19H,10-12,14-17,20-22H2,1H3;4-9,18,22-23H,2-3,10-17,19-21H2,1H3/t37-;36-;33-/m000/s1.

What are the key properties of (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 1941.17 g/mol, XLogP of 14.69, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(3-cyclopropyl-1H-isoindol-5-yl)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one;(5S)-7-[2-[4-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 159409363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).