(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

C23H20F3N7OS — CID 155796540

IUPAC(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESN[C@@H]1c2ccccc2OC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C23H20F3N7OS/c24-23(25,26)18-15(6-3-9-28-18)35-16-12-29-19-20(30-16)32-21(31-19)33-10-7-22(8-11-33)17(27)13-4-1-2-5-14(13)34-22/h1-6,9,12,17H,7-8,10-11,27H2,(H,29,30,31,32)/t17-/m1/s1
InChIKeyGWGVGJLXDJSPJE-QGZVFWFLSA-N
MW499.52 g/mol
LogP4.35
Rot. Bonds3

About (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (PubChem CID 155796540) has the molecular formula C23H20F3N7OS and a molecular weight of 499.52 g/mol. Its IUPAC name is (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.

Molecular Properties

Compound Name(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
PubChem CID155796540
Molecular FormulaC23H20F3N7OS
Molecular Weight499.52 g/mol
Exact Mass499.14
IUPAC Name(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESN[C@@H]1c2ccccc2OC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C23H20F3N7OS/c24-23(25,26)18-15(6-3-9-28-18)35-16-12-29-19-20(30-16)32-21(31-19)33-10-7-22(8-11-33)17(27)13-4-1-2-5-14(13)34-22/h1-6,9,12,17H,7-8,10-11,27H2,(H,29,30,31,32)/t17-/m1/s1
InChIKeyGWGVGJLXDJSPJE-QGZVFWFLSA-N
XLogP4.35
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The IUPAC name of (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (CID 155796540) is (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.
What is the SMILES notation for (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The canonical SMILES for (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is N[C@@H]1c2ccccc2OC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2.
What is the InChIKey of (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The InChIKey is GWGVGJLXDJSPJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F3N7OS/c24-23(25,26)18-15(6-3-9-28-18)35-16-12-29-19-20(30-16)32-21(31-19)33-10-7-22(8-11-33)17(27)13-4-1-2-5-14(13)34-22/h1-6,9,12,17H,7-8,10-11,27H2,(H,29,30,31,32)/t17-/m1/s1.
What are the key properties of (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
(3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine has a molecular weight of 499.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is sourced from PubChem (CID 155796540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).