(5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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

C31H40F2N8O2 — CID 154702253

About (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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 (PubChem CID 154702253) has the molecular formula C31H40F2N8O2 and a molecular weight of 594.71 g/mol. Its IUPAC name is (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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.

Molecular Properties

• Compound Name: (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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
• PubChem CID: 154702253
• Molecular Formula: C31H40F2N8O2
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.32
• IUPAC Name: (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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
• SMILES: Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(C6CCC7NNC(C(F)F)C7C6)C5=O)C4)CC3)cc2)n1
• InChI: InChI=1S/C31H40F2N8O2/c1-38-19-34-29(37-38)22-4-2-20(3-5-22)21-8-12-40(13-9-21)26(42)17-39-14-10-31(18-39)11-15-41(30(31)43)23-6-7-25-24(16-23)27(28(32)33)36-35-25/h2-5,8,19,23-25,27-28,35-36H,6-7,9-18H2,1H3/t23?,24?,25?,27?,31-/m0/s1
• InChIKey: FBFYYFJZJYXVPS-YZEPVDIGSA-N
• XLogP: 2.30
• TPSA: 98.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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?

The IUPAC name of (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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 (CID 154702253) is (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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.

What is the SMILES notation for (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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?

The canonical SMILES for (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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 is Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(C6CCC7NNC(C(F)F)C7C6)C5=O)C4)CC3)cc2)n1.

What is the InChIKey of (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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?

The InChIKey is FBFYYFJZJYXVPS-YZEPVDIGSA-N. The full InChI is InChI=1S/C31H40F2N8O2/c1-38-19-34-29(37-38)22-4-2-20(3-5-22)21-8-12-40(13-9-21)26(42)17-39-14-10-31(18-39)11-15-41(30(31)43)23-6-7-25-24(16-23)27(28(32)33)36-35-25/h2-5,8,19,23-25,27-28,35-36H,6-7,9-18H2,1H3/t23?,24?,25?,27?,31-/m0/s1.

What are the key properties of (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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 has a molecular weight of 594.71 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[3-(difluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-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 is sourced from PubChem (CID 154702253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).