7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C24H30F3N5O2S — CID 168906918

IUPAC7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)nc1[C@H]1CC2C[C@@H]1C[C@H]2N1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C24H30F3N5O2S/c1-14(2)32-22(29-21(30-32)17-6-18(10-28-9-17)24(25,26)27)19-7-16-5-15(19)8-20(16)31-4-3-23(11-31)12-35(33,34)13-23/h6,9-10,14-16,19-20H,3-5,7-8,11-13H2,1-2H3/t15-,16?,19+,20-/m1/s1
InChIKeyKBHTZXNGMZGAGS-GAGZNBGBSA-N
MW509.60 g/mol
LogP3.94
Rot. Bonds4

About 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906918) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906918
Molecular FormulaC24H30F3N5O2S
Molecular Weight509.60 g/mol
Exact Mass509.21
IUPAC Name7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)nc1[C@H]1CC2C[C@@H]1C[C@H]2N1CCC2(C1)CS(=O)(=O)C2
InChIInChI=1S/C24H30F3N5O2S/c1-14(2)32-22(29-21(30-32)17-6-18(10-28-9-17)24(25,26)27)19-7-16-5-15(19)8-20(16)31-4-3-23(11-31)12-35(33,34)13-23/h6,9-10,14-16,19-20H,3-5,7-8,11-13H2,1-2H3/t15-,16?,19+,20-/m1/s1
InChIKeyKBHTZXNGMZGAGS-GAGZNBGBSA-N
XLogP3.94
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906918) is 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2cncc(C(F)(F)F)c2)nc1[C@H]1CC2C[C@@H]1C[C@H]2N1CCC2(C1)CS(=O)(=O)C2.
What is the InChIKey of 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is KBHTZXNGMZGAGS-GAGZNBGBSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-14(2)32-22(29-21(30-32)17-6-18(10-28-9-17)24(25,26)27)19-7-16-5-15(19)8-20(16)31-4-3-23(11-31)12-35(33,34)13-23/h6,9-10,14-16,19-20H,3-5,7-8,11-13H2,1-2H3/t15-,16?,19+,20-/m1/s1.
What are the key properties of 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 509.60 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5S)-5-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-bicyclo[2.2.1]heptanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).