5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C23H32F3N5O2S — CID 123422034

IUPAC5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N(C)CCS(C)(=O)=O)CC21
InChIInChI=1S/C23H32F3N5O2S/c1-5-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30(3)6-7-34(4,32)33/h8,11-13,15-17,21H,5-7,9-10H2,1-4H3,(H2,27,28)
InChIKeyDHTGFNVAYZFYHL-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.99
Rot. Bonds8

About 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123422034) has the molecular formula C23H32F3N5O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123422034
Molecular FormulaC23H32F3N5O2S
Molecular Weight499.60 g/mol
Exact Mass499.22
IUPAC Name5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N(C)CCS(C)(=O)=O)CC21
InChIInChI=1S/C23H32F3N5O2S/c1-5-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30(3)6-7-34(4,32)33/h8,11-13,15-17,21H,5-7,9-10H2,1-4H3,(H2,27,28)
InChIKeyDHTGFNVAYZFYHL-UHFFFAOYSA-N
XLogP3.99
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 123422034) is 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1C2CC(N(C)CCS(C)(=O)=O)CC21.
What is the InChIKey of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DHTGFNVAYZFYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O2S/c1-5-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30(3)6-7-34(4,32)33/h8,11-13,15-17,21H,5-7,9-10H2,1-4H3,(H2,27,28).
What are the key properties of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123422034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).