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

C22H26FN5O2S — CID 66930624

IUPAC(5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESC[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ncc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H26FN5O2S/c1-16-12-22(8-9-27(16)14-17-6-7-21-18(10-17)13-24-25-21)15-26(2)31(29,30)28(22)20-5-3-4-19(23)11-20/h3-7,10-11,13,16H,8-9,12,14-15H2,1-2H3,(H,24,25)/t16-,22+/m0/s1
InChIKeyCDUIMNUZNXCHKX-KSFYIVLOSA-N
MW443.55 g/mol
LogP3.12
Rot. Bonds3

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

(5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930624) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930624
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESC[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ncc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H26FN5O2S/c1-16-12-22(8-9-27(16)14-17-6-7-21-18(10-17)13-24-25-21)15-26(2)31(29,30)28(22)20-5-3-4-19(23)11-20/h3-7,10-11,13,16H,8-9,12,14-15H2,1-2H3,(H,24,25)/t16-,22+/m0/s1
InChIKeyCDUIMNUZNXCHKX-KSFYIVLOSA-N
XLogP3.12
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930624) is (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is C[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ncc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is CDUIMNUZNXCHKX-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-16-12-22(8-9-27(16)14-17-6-7-21-18(10-17)13-24-25-21)15-26(2)31(29,30)28(22)20-5-3-4-19(23)11-20/h3-7,10-11,13,16H,8-9,12,14-15H2,1-2H3,(H,24,25)/t16-,22+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 443.55 g/mol, XLogP of 3.12, 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)-8-(1H-indazol-5-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).