N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

C25H30FN5O4S — CID 118662266

About N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (PubChem CID 118662266) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
• PubChem CID: 118662266
• Molecular Formula: C25H30FN5O4S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
• SMILES: CC#CCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(O)(O)C4(CCN(C)C4)C(N)=N3)c2)nc1
• InChI: InChI=1S/C25H30FN5O4S/c1-4-5-12-35-18-7-9-21(28-14-18)22(32)29-17-6-8-20(26)19(13-17)24(2)16-36(33,34)25(23(27)30-24)10-11-31(3)15-25/h6-9,13-14,33-34H,10-12,15-16H2,1-3H3,(H2,27,30)(H,29,32)/t24-,25?/m0/s1
• InChIKey: LJPQQZANCLURJM-SKCDSABHSA-N
• XLogP: 3.29
• TPSA: 133.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (CID 118662266) is N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is CC#CCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(O)(O)C4(CCN(C)C4)C(N)=N3)c2)nc1.

What is the InChIKey of N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The InChIKey is LJPQQZANCLURJM-SKCDSABHSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-4-5-12-35-18-7-9-21(28-14-18)22(32)29-17-6-8-20(26)19(13-17)24(2)16-36(33,34)25(23(27)30-24)10-11-31(3)15-25/h6-9,13-14,33-34H,10-12,15-16H2,1-3H3,(H2,27,30)(H,29,32)/t24-,25?/m0/s1.

What are the key properties of N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is sourced from PubChem (CID 118662266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).