4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine

C16H21F3N6S — CID 145039530

IUPAC4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine
SMILESNc1cc(SCc2cn(C3CCCCC3)nc2C(F)(F)F)c(N)c(N)n1
InChIInChI=1S/C16H21F3N6S/c17-16(18,19)14-9(7-25(24-14)10-4-2-1-3-5-10)8-26-11-6-12(20)23-15(22)13(11)21/h6-7,10H,1-5,8,21H2,(H4,20,22,23)
InChIKeyJEUCSGQTVWTZAD-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.84
Rot. Bonds4

About 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine

4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine (PubChem CID 145039530) has the molecular formula C16H21F3N6S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine
PubChem CID145039530
Molecular FormulaC16H21F3N6S
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine
SMILESNc1cc(SCc2cn(C3CCCCC3)nc2C(F)(F)F)c(N)c(N)n1
InChIInChI=1S/C16H21F3N6S/c17-16(18,19)14-9(7-25(24-14)10-4-2-1-3-5-10)8-26-11-6-12(20)23-15(22)13(11)21/h6-7,10H,1-5,8,21H2,(H4,20,22,23)
InChIKeyJEUCSGQTVWTZAD-UHFFFAOYSA-N
XLogP3.84
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine (CID 145039530) is 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine is Nc1cc(SCc2cn(C3CCCCC3)nc2C(F)(F)F)c(N)c(N)n1.
What is the InChIKey of 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine?
The InChIKey is JEUCSGQTVWTZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6S/c17-16(18,19)14-9(7-25(24-14)10-4-2-1-3-5-10)8-26-11-6-12(20)23-15(22)13(11)21/h6-7,10H,1-5,8,21H2,(H4,20,22,23).
What are the key properties of 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine?
4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine has a molecular weight of 386.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 145039530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).