5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)

C66H88F9N15O6S3 — CID 158626275

IUPAC5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C22H28F3N5O2S.2C22H30F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29;2*1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29(3)5-6-33(4,31)32/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27);2*7,10-12,14-16,20H,5-6,8-9H2,1-4H3,(H2,26,27)/t3*14?,15-,16+,20?
InChIKeyHYPYIFOGWCOHDI-HRZZBVQRSA-N
MW1454.71 g/mol
LogP10.54
Rot. Bonds18

About 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)

5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) (PubChem CID 158626275) has the molecular formula C66H88F9N15O6S3 and a molecular weight of 1454.71 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine).

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)
PubChem CID158626275
Molecular FormulaC66H88F9N15O6S3
Molecular Weight1454.71 g/mol
Exact Mass1453.61
IUPAC Name5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C22H28F3N5O2S.2C22H30F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29;2*1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29(3)5-6-33(4,31)32/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27);2*7,10-12,14-16,20H,5-6,8-9H2,1-4H3,(H2,26,27)/t3*14?,15-,16+,20?
InChIKeyHYPYIFOGWCOHDI-HRZZBVQRSA-N
XLogP10.54
TPSA282.33 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.71
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) with MolForge

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Related Compounds

5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 118161658
5-[1-Butan-2-yl-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 124016831
bis(5-[5-[(1R,5S)-3-[methyl(oxetan-3-yl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1R,5S)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 157582409
CID 157669976
CID 157669976
5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 158350898
2-(cyclobutylmethyl)-5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;2-(cyclopentylmethyl)-5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;2-(2-cyclopropylethyl)-5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;2-(3-methylbutyl)-5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;2-(2-methylpropyl)-5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;N-[4-[1-(3-propan-2-ylphenyl)pyrazol-4-yl]phenyl]methanesulfonamide;N-[4-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]phenyl]methanesulfonamide;1,1,1-trifluoro-N-[5-[3-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]methanesulfonamide
CID 159696632
[(3R)-1-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-3-yl]methanol;bis(5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)
CID 160074165
(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2lambda6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2lambda6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168906764
5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 146845779

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)?
The IUPAC name of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) (CID 158626275) is 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine).
What is the SMILES notation for 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)?
The canonical SMILES for 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N(C)CCS(C)(=O)=O)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCS(=O)(=O)CC3)C[C@@H]12.
What is the InChIKey of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)?
The InChIKey is HYPYIFOGWCOHDI-HRZZBVQRSA-N. The full InChI is InChI=1S/C22H28F3N5O2S.2C22H30F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29;2*1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29(3)5-6-33(4,31)32/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27);2*7,10-12,14-16,20H,5-6,8-9H2,1-4H3,(H2,26,27)/t3*14?,15-,16+,20?.
What are the key properties of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)?
5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) has a molecular weight of 1454.71 g/mol, XLogP of 10.54, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine) is sourced from PubChem (CID 158626275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).