2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C34H50FN9O2S — CID 167205209

About 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 167205209) has the molecular formula C34H50FN9O2S and a molecular weight of 667.90 g/mol. Its IUPAC name is 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167205209
• Molecular Formula: C34H50FN9O2S
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.38
• IUPAC Name: 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(SN4C[C@@H]5C[C@H]4CN5)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C34H50FN9O2S/c1-23(2)44(24(3)4)33(45)29-15-26(35)5-6-30(29)46-32-31(37-22-38-39-32)41-20-34(21-41)9-13-40(14-10-34)18-25-7-11-42(12-8-25)47-43-19-27-16-28(43)17-36-27/h5-6,15,22-25,27-28,36H,7-14,16-21H2,1-4H3/t27-,28-/m0/s1
• InChIKey: PSPAKYAUNABMDR-NSOVKSMOSA-N
• XLogP: 4.29
• TPSA: 93.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 167205209) is 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(SN4C[C@@H]5C[C@H]4CN5)CC3)CC2)C1)C(C)C.

What is the InChIKey of 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is PSPAKYAUNABMDR-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H50FN9O2S/c1-23(2)44(24(3)4)33(45)29-15-26(35)5-6-30(29)46-32-31(37-22-38-39-32)41-20-34(21-41)9-13-40(14-10-34)18-25-7-11-42(12-8-25)47-43-19-27-16-28(43)17-36-27/h5-6,15,22-25,27-28,36H,7-14,16-21H2,1-4H3/t27-,28-/m0/s1.

What are the key properties of 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 667.90 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-[[1-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfanyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).