7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C24H29F3N4O2S — CID 168906743

IUPAC7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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(-c2cc(C(F)(F)F)ccn2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C24H29F3N4O2S/c1-14(2)31-21(10-20(29-31)19-7-15(3-5-28-19)24(25,26)27)22-17-8-16(9-18(17)22)30-6-4-23(11-30)12-34(32,33)13-23/h3,5,7,10,14,16-18,22H,4,6,8-9,11-13H2,1-2H3/t16?,17-,18+,22?
InChIKeyHYKVVTUQDHMHSH-CXOKAFIMSA-N
MW494.58 g/mol
LogP4.16
Rot. Bonds4

About 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906743) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906743
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC Name7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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(-c2cc(C(F)(F)F)ccn2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C24H29F3N4O2S/c1-14(2)31-21(10-20(29-31)19-7-15(3-5-28-19)24(25,26)27)22-17-8-16(9-18(17)22)30-6-4-23(11-30)12-34(32,33)13-23/h3,5,7,10,14,16-18,22H,4,6,8-9,11-13H2,1-2H3/t16?,17-,18+,22?
InChIKeyHYKVVTUQDHMHSH-CXOKAFIMSA-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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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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Launch Full Analysis

Related Compounds

N-(2-(5-cyclopropyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)-1-(2,5-difluorophenyl)methanesulfonamide
CID 72718703
7-[2-cyclopropyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172451781
US20240398781, Example 13D
CID 168906956
US20240398781, Example 46D
CID 168907025
US20240398781, Example 46B
CID 168907040
US20240398781, Example 46A
CID 168907235
US20240398781, Example 13A
CID 168907259
US20240398781, Example 46C
CID 168907285
US20240398781, Example 13B
CID 168907333
US20240398781, Example 13C
CID 168907351
5-(Methylsulfonylmethyl)-2-(2-propylpyrazol-3-yl)pyridine
CID 121508365
N,N-dimethyl-2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 19355286

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906743) is 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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(-c2cc(C(F)(F)F)ccn2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12.
What is the InChIKey of 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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 HYKVVTUQDHMHSH-CXOKAFIMSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-14(2)31-21(10-20(29-31)19-7-15(3-5-28-19)24(25,26)27)22-17-8-16(9-18(17)22)30-6-4-23(11-30)12-34(32,33)13-23/h3,5,7,10,14,16-18,22H,4,6,8-9,11-13H2,1-2H3/t16?,17-,18+,22?.
What are the key properties of 7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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-[(1S,5R)-6-[1-propan-2-yl-3-[4-(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 168906743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).