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

C17H18F3N7S — CID 155796684

IUPAC4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)15-25-13-14(26-15)24-11(9-23-13)28-10-3-2-6-22-12(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,23,24,25,26)
InChIKeyYNZFEPJRFCYKBK-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.24
Rot. Bonds3

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

4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 155796684) has the molecular formula C17H18F3N7S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID155796684
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)15-25-13-14(26-15)24-11(9-23-13)28-10-3-2-6-22-12(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,23,24,25,26)
InChIKeyYNZFEPJRFCYKBK-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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Related Compounds

7H-Purine, 6-[(4-pyridinylmethyl)thio]-
CID 3246461
6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)-piperazin-1-yl)-1H-imidazo[4,5-b]pyridine
CID 10070489
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-b]pyridin-6-yl)pyrazin-2-amine
CID 45482752
4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 52919873
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-3-amine
CID 71720125
US10301278, Example 29
CID 118239475
US10301278, Example 30
CID 118248909
N-[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-4-methyl-2-pyridinamine
CID 2877671
3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyridin-2-amine
CID 69809737
Purine, 6-((2-pyridylmethyl)thio)-
CID 95967
(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155796647
6-(4-methylpiperazin-1-yl)-N-[5-(trifluoromethyl)-2-pyridyl]-1H-imidazo[4,5-c]pyridin-2-amine
CID 118709836

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 155796684) is 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1.
What is the InChIKey of 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is YNZFEPJRFCYKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-16(21)4-7-27(8-5-16)15-25-13-14(26-15)24-11(9-23-13)28-10-3-2-6-22-12(10)17(18,19)20/h2-3,6,9H,4-5,7-8,21H2,1H3,(H,23,24,25,26).
What are the key properties of 4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
4-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-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-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 155796684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).