N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

C34H54FN7O3S — CID 156531789

About N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 156531789) has the molecular formula C34H54FN7O3S and a molecular weight of 659.92 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• PubChem CID: 156531789
• Molecular Formula: C34H54FN7O3S
• Molecular Weight: 659.92 g/mol
• Exact Mass: 659.40
• IUPAC Name: N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(S)(C[C@H](C)CN(C)CCOC)C(C)(C)C)C2)C(C)C
• InChI: InChI=1S/C34H54FN7O3S/c1-10-42(24(2)3)31(43)27-17-26(35)11-12-28(27)45-30-29(36-23-37-38-30)40-14-13-33(20-40)21-41(22-33)34(46,32(5,6)7)18-25(4)19-39(8)15-16-44-9/h11-12,17,23-25,46H,10,13-16,18-22H2,1-9H3/t25-,34?/m0/s1
• InChIKey: GPULPLSJZDTUBB-VOTTXDMFSA-N
• XLogP: 5.46
• TPSA: 87.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 156531789) is N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(S)(C[C@H](C)CN(C)CCOC)C(C)(C)C)C2)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

The InChIKey is GPULPLSJZDTUBB-VOTTXDMFSA-N. The full InChI is InChI=1S/C34H54FN7O3S/c1-10-42(24(2)3)31(43)27-17-26(35)11-12-28(27)45-30-29(36-23-37-38-30)40-14-13-33(20-40)21-41(22-33)34(46,32(5,6)7)18-25(4)19-39(8)15-16-44-9/h11-12,17,23-25,46H,10,13-16,18-22H2,1-9H3/t25-,34?/m0/s1.

What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 659.92 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[[5-[2-[(5S)-6-[2-methoxyethyl(methyl)amino]-2,2,5-trimethyl-3-sulfanylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 156531789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).