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

C17H18F3N7S — CID 155796498

IUPACN-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCNC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H18F3N7S/c1-21-10-4-7-27(8-5-10)16-25-14-15(26-16)24-12(9-23-14)28-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9-10,21H,4-5,7-8H2,1H3,(H,23,24,25,26)
InChIKeyVBVJIMFBYGSPKK-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.11
Rot. Bonds4

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

N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 155796498) has the molecular formula C17H18F3N7S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID155796498
Molecular FormulaC17H18F3N7S
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC NameN-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCNC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H18F3N7S/c1-21-10-4-7-27(8-5-10)16-25-14-15(26-16)24-12(9-23-14)28-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9-10,21H,4-5,7-8H2,1H3,(H,23,24,25,26)
InChIKeyVBVJIMFBYGSPKK-UHFFFAOYSA-N
XLogP3.11
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 155796498) is N-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 N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is CNC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1.
What is the InChIKey of N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is VBVJIMFBYGSPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7S/c1-21-10-4-7-27(8-5-10)16-25-14-15(26-16)24-12(9-23-14)28-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9-10,21H,4-5,7-8H2,1H3,(H,23,24,25,26).
What are the key properties of N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
N-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 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 155796498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).