4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine

C17H18F3N7S — CID 134473777

IUPAC4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n2)CC1
InChIInChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)11-9-23-12-14(24-11)25-26-15(12)28-10-3-2-6-22-13(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,24,25,26)
InChIKeyBCXUOTBHLGBBIC-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.24
Rot. Bonds3

About 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine

4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (PubChem CID 134473777) has the molecular formula C17H18F3N7S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
PubChem CID134473777
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n2)CC1
InChIInChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)11-9-23-12-14(24-11)25-26-15(12)28-10-3-2-6-22-13(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,24,25,26)
InChIKeyBCXUOTBHLGBBIC-UHFFFAOYSA-N
XLogP3.24
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine (CID 134473777) is 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine is CC1(N)CCN(c2cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n2)CC1.
What is the InChIKey of 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
The InChIKey is BCXUOTBHLGBBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)11-9-23-12-14(24-11)25-26-15(12)28-10-3-2-6-22-13(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,24,25,26).
What are the key properties of 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine?
4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine has a molecular weight of 409.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine is sourced from PubChem (CID 134473777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).