4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

C18H20F3N7S — CID 155796616

IUPAC4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCn1c(N2CCC(C)(N)CC2)nc2ncc(Sc3cccnc3C(F)(F)F)nc21
InChIInChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)25-12(10-24-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3
InChIKeyDJJVEURDVMMLSF-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 155796616) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID155796616
Molecular FormulaC18H20F3N7S
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCn1c(N2CCC(C)(N)CC2)nc2ncc(Sc3cccnc3C(F)(F)F)nc21
InChIInChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)25-12(10-24-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3
InChIKeyDJJVEURDVMMLSF-UHFFFAOYSA-N
XLogP3.25
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 155796616) is 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is Cn1c(N2CCC(C)(N)CC2)nc2ncc(Sc3cccnc3C(F)(F)F)nc21.
What is the InChIKey of 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is DJJVEURDVMMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-17(22)5-8-28(9-6-17)16-26-14-15(27(16)2)25-12(10-24-14)29-11-4-3-7-23-13(11)18(19,20)21/h3-4,7,10H,5-6,8-9,22H2,1-2H3.
What are the key properties of 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 423.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 155796616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).