7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C24H29F3N4O2S — CID 168906744

IUPAC7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C24H29F3N4O2S/c1-14(2)31-20(10-19(29-31)18-4-3-5-21(28-18)24(25,26)27)22-16-8-15(9-17(16)22)30-7-6-23(11-30)12-34(32,33)13-23/h3-5,10,14-17,22H,6-9,11-13H2,1-2H3/t15?,16-,17+,22?
InChIKeyPFPMOQXCKFFEGE-JNEVZFNKSA-N
MW494.58 g/mol
LogP4.16
Rot. Bonds4

About 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906744) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906744
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC Name7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C24H29F3N4O2S/c1-14(2)31-20(10-19(29-31)18-4-3-5-21(28-18)24(25,26)27)22-16-8-15(9-17(16)22)30-7-6-23(11-30)12-34(32,33)13-23/h3-5,10,14-17,22H,6-9,11-13H2,1-2H3/t15?,16-,17+,22?
InChIKeyPFPMOQXCKFFEGE-JNEVZFNKSA-N
XLogP4.16
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-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-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906744) is 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12.
What is the InChIKey of 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is PFPMOQXCKFFEGE-JNEVZFNKSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-14(2)31-20(10-19(29-31)18-4-3-5-21(28-18)24(25,26)27)22-16-8-15(9-17(16)22)30-7-6-23(11-30)12-34(32,33)13-23/h3-5,10,14-17,22H,6-9,11-13H2,1-2H3/t15?,16-,17+,22?.
What are the key properties of 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 494.58 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).