5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C23H30F3N5O2S — CID 123839785

IUPAC5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C12C3CC(N(C)CCS(C)(=O)=O)C1C32
InChIInChI=1S/C23H30F3N5O2S/c1-5-12(2)31-18(10-16(29-31)13-8-15(23(24,25)26)21(27)28-11-13)22-14-9-17(20(22)19(14)22)30(3)6-7-34(4,32)33/h8,10-12,14,17,19-20H,5-7,9H2,1-4H3,(H2,27,28)
InChIKeyZRIOOXOAYAQDLX-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.38
Rot. Bonds8

About 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123839785) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123839785
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C12C3CC(N(C)CCS(C)(=O)=O)C1C32
InChIInChI=1S/C23H30F3N5O2S/c1-5-12(2)31-18(10-16(29-31)13-8-15(23(24,25)26)21(27)28-11-13)22-14-9-17(20(22)19(14)22)30(3)6-7-34(4,32)33/h8,10-12,14,17,19-20H,5-7,9H2,1-4H3,(H2,27,28)
InChIKeyZRIOOXOAYAQDLX-UHFFFAOYSA-N
XLogP3.38
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]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]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 123839785) is 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]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]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C12C3CC(N(C)CCS(C)(=O)=O)C1C32.
What is the InChIKey of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZRIOOXOAYAQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-5-12(2)31-18(10-16(29-31)13-8-15(23(24,25)26)21(27)28-11-13)22-14-9-17(20(22)19(14)22)30(3)6-7-34(4,32)33/h8,10-12,14,17,19-20H,5-7,9H2,1-4H3,(H2,27,28).
What are the key properties of 5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 497.59 g/mol, XLogP of 3.38, 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]-1-tricyclo[3.1.0.02,6]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123839785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).