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

C15H14F3N7S — CID 155796536

IUPAC1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)C1
InChIInChI=1S/C15H14F3N7S/c16-15(17,18)11-9(2-1-4-20-11)26-10-6-21-12-13(22-10)24-14(23-12)25-5-3-8(19)7-25/h1-2,4,6,8H,3,5,7,19H2,(H,21,22,23,24)
InChIKeyDBWPDGVSAGVHNU-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.46
Rot. Bonds3

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

1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine (PubChem CID 155796536) has the molecular formula C15H14F3N7S and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine
PubChem CID155796536
Molecular FormulaC15H14F3N7S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)C1
InChIInChI=1S/C15H14F3N7S/c16-15(17,18)11-9(2-1-4-20-11)26-10-6-21-12-13(22-10)24-14(23-12)25-5-3-8(19)7-25/h1-2,4,6,8H,3,5,7,19H2,(H,21,22,23,24)
InChIKeyDBWPDGVSAGVHNU-UHFFFAOYSA-N
XLogP2.46
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine (CID 155796536) is 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine is NC1CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)C1.
What is the InChIKey of 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine?
The InChIKey is DBWPDGVSAGVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7S/c16-15(17,18)11-9(2-1-4-20-11)26-10-6-21-12-13(22-10)24-14(23-12)25-5-3-8(19)7-25/h1-2,4,6,8H,3,5,7,19H2,(H,21,22,23,24).
What are the key properties of 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine?
1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine has a molecular weight of 381.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 155796536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).