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

C24H30FN5O2S — CID 44514744

IUPAC(5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCc1[nH]nc2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIInChI=1S/C24H30FN5O2S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)33(31,32)30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)/t17-,24+/m0/s1
InChIKeyFUWIMDVZJVRXTN-BXKMTCNYSA-N
MW471.60 g/mol
LogP3.68
Rot. Bonds4

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

(5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 44514744) has the molecular formula C24H30FN5O2S and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID44514744
Molecular FormulaC24H30FN5O2S
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC Name(5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCc1[nH]nc2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIInChI=1S/C24H30FN5O2S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)33(31,32)30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)/t17-,24+/m0/s1
InChIKeyFUWIMDVZJVRXTN-BXKMTCNYSA-N
XLogP3.68
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-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)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 44514744) is (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCc1[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)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is FUWIMDVZJVRXTN-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H30FN5O2S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)33(31,32)30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)/t17-,24+/m0/s1.
What are the key properties of (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 471.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 44514744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).