(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide

C25H31F3N4O2S — CID 168906731

IUPAC(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12
InChIInChI=1S/C25H31F3N4O2S/c1-15(2)32-22(10-21(30-32)16-7-17(12-29-11-16)25(26,27)28)23-19-8-18(9-20(19)23)31-5-3-24(13-31)4-6-35(33,34)14-24/h7,10-12,15,18-20,23H,3-6,8-9,13-14H2,1-2H3/t18?,19-,20+,23?,24-/m1/s1
InChIKeyXLWCOVVOVQSYAI-NSDMGUMMSA-N
MW508.61 g/mol
LogP4.55
Rot. Bonds4

About (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide

(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide (PubChem CID 168906731) has the molecular formula C25H31F3N4O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide.

Molecular Properties

Compound Name(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
PubChem CID168906731
Molecular FormulaC25H31F3N4O2S
Molecular Weight508.61 g/mol
Exact Mass508.21
IUPAC Name(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
SMILESCC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12
InChIInChI=1S/C25H31F3N4O2S/c1-15(2)32-22(10-21(30-32)16-7-17(12-29-11-16)25(26,27)28)23-19-8-18(9-20(19)23)31-5-3-24(13-31)4-6-35(33,34)14-24/h7,10-12,15,18-20,23H,3-6,8-9,13-14H2,1-2H3/t18?,19-,20+,23?,24-/m1/s1
InChIKeyXLWCOVVOVQSYAI-NSDMGUMMSA-N
XLogP4.55
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide with MolForge

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Related Compounds

Lrrk2-IN-5
CID 165412798
Lrrk2-IN-6
CID 165412801
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
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-2-ylethyl)ethanesulfonamide
CID 58242864
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide
CID 58242885

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The IUPAC name of (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide (CID 168906731) is (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide.
What is the SMILES notation for (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The canonical SMILES for (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide is CC(C)n1nc(-c2cncc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12.
What is the InChIKey of (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The InChIKey is XLWCOVVOVQSYAI-NSDMGUMMSA-N. The full InChI is InChI=1S/C25H31F3N4O2S/c1-15(2)32-22(10-21(30-32)16-7-17(12-29-11-16)25(26,27)28)23-19-8-18(9-20(19)23)31-5-3-24(13-31)4-6-35(33,34)14-24/h7,10-12,15,18-20,23H,3-6,8-9,13-14H2,1-2H3/t18?,19-,20+,23?,24-/m1/s1.
What are the key properties of (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide has a molecular weight of 508.61 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide is sourced from PubChem (CID 168906731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).