(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C23H28FN5O2S — CID 66930655

IUPAC(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCc1[nH]nc2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIInChI=1S/C23H28FN5O2S/c1-16-13-23(15-27(3)32(30,31)29(23)20-6-4-5-19(24)12-20)9-10-28(16)14-18-7-8-22-21(11-18)17(2)25-26-22/h4-8,11-12,16H,9-10,13-15H2,1-3H3,(H,25,26)/t16-,23+/m0/s1
InChIKeyRLXKBOIOHRKHCD-QMHKHESXSA-N
MW457.58 g/mol
LogP3.43
Rot. Bonds3

About (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930655) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930655
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCc1[nH]nc2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIInChI=1S/C23H28FN5O2S/c1-16-13-23(15-27(3)32(30,31)29(23)20-6-4-5-19(24)12-20)9-10-28(16)14-18-7-8-22-21(11-18)17(2)25-26-22/h4-8,11-12,16H,9-10,13-15H2,1-3H3,(H,25,26)/t16-,23+/m0/s1
InChIKeyRLXKBOIOHRKHCD-QMHKHESXSA-N
XLogP3.43
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930655) is (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is Cc1[nH]nc2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is RLXKBOIOHRKHCD-QMHKHESXSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-16-13-23(15-27(3)32(30,31)29(23)20-6-4-5-19(24)12-20)9-10-28(16)14-18-7-8-22-21(11-18)17(2)25-26-22/h4-8,11-12,16H,9-10,13-15H2,1-3H3,(H,25,26)/t16-,23+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 457.58 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-methyl-2H-indazol-5-yl)methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).