4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol

C26H30F2N4O3S — CID 66930511

About 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol

4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol (PubChem CID 66930511) has the molecular formula C26H30F2N4O3S and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
• PubChem CID: 66930511
• Molecular Formula: C26H30F2N4O3S
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.20
• IUPAC Name: 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
• SMILES: C[C@H]1C[C@]2(CCN1Cc1cc(-c3ccccc3F)c(O)cn1)CN(C)S(O)(O)N2c1cccc(F)c1
• InChI: InChI=1S/C26H30F2N4O3S/c1-18-14-26(17-30(2)36(34,35)32(26)21-7-5-6-19(27)12-21)10-11-31(18)16-20-13-23(25(33)15-29-20)22-8-3-4-9-24(22)28/h3-9,12-13,15,18,33-35H,10-11,14,16-17H2,1-2H3/t18-,26+/m0/s1
• InChIKey: MAFNUONNWSXLHV-HFJWLAOPSA-N
• XLogP: 5.49
• TPSA: 83.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol?

The IUPAC name of 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol (CID 66930511) is 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol.

What is the SMILES notation for 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol?

The canonical SMILES for 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol is C[C@H]1C[C@]2(CCN1Cc1cc(-c3ccccc3F)c(O)cn1)CN(C)S(O)(O)N2c1cccc(F)c1.

What is the InChIKey of 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol?

The InChIKey is MAFNUONNWSXLHV-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-18-14-26(17-30(2)36(34,35)32(26)21-7-5-6-19(27)12-21)10-11-31(18)16-20-13-23(25(33)15-29-20)22-8-3-4-9-24(22)28/h3-9,12-13,15,18,33-35H,10-11,14,16-17H2,1-2H3/t18-,26+/m0/s1.

What are the key properties of 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol?

4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol has a molecular weight of 516.61 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 66930511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).