(5S)-7-[2-[4-[4-(1-methyltriazol-4-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

C37H35F3N8O2 — CID 158192772

About (5S)-7-[2-[4-[4-(1-methyltriazol-4-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-(1-methyltriazol-4-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 158192772) has the molecular formula C37H35F3N8O2 and a molecular weight of 680.74 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(1-methyltriazol-4-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)-7-[2-[4-[4-(1-methyltriazol-4-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: 158192772
• Molecular Formula: C37H35F3N8O2
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.28
• IUPAC Name: (5S)-7-[2-[4-[4-(1-methyltriazol-4-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: Cn1cc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)nn1
• InChI: InChI=1S/C37H35F3N8O2/c1-45-21-31(43-44-45)26-4-2-24(3-5-26)25-9-14-47(15-10-25)33(49)22-46-16-11-36(23-46)12-17-48(35(36)50)29-7-6-28-20-42-34(30(28)19-29)27-8-13-41-32(18-27)37(38,39)40/h2-9,13,18-19,21H,10-12,14-17,20,22-23H2,1H3/t36-/m0/s1
• InChIKey: IDRJUPWUZKUYOY-BHVANESWSA-N
• XLogP: 4.99
• TPSA: 99.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[4-(1-methyltriazol-4-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)-7-[2-[4-[4-(1-methyltriazol-4-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 158192772) is (5S)-7-[2-[4-[4-(1-methyltriazol-4-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)-7-[2-[4-[4-(1-methyltriazol-4-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)-7-[2-[4-[4-(1-methyltriazol-4-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 Cn1cc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccnc(C(F)(F)F)c6)=NC7)C5=O)C4)CC3)cc2)nn1.

What is the InChIKey of (5S)-7-[2-[4-[4-(1-methyltriazol-4-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 IDRJUPWUZKUYOY-BHVANESWSA-N. The full InChI is InChI=1S/C37H35F3N8O2/c1-45-21-31(43-44-45)26-4-2-24(3-5-26)25-9-14-47(15-10-25)33(49)22-46-16-11-36(23-46)12-17-48(35(36)50)29-7-6-28-20-42-34(30(28)19-29)27-8-13-41-32(18-27)37(38,39)40/h2-9,13,18-19,21H,10-12,14-17,20,22-23H2,1H3/t36-/m0/s1.

What are the key properties of (5S)-7-[2-[4-[4-(1-methyltriazol-4-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-(1-methyltriazol-4-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 680.74 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[4-(1-methyltriazol-4-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 158192772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).