(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

C20H22F3N7S — CID 155796634

IUPAC(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)15-12(3-2-8-25-15)31-14-11-26-16-17(27-14)29-18(28-16)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,26,27,28,29)/t13-/m1/s1
InChIKeyVWHLRFGLXDKOAV-CYBMUJFWSA-N
MW449.51 g/mol
LogP4.02
Rot. Bonds3

About (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 155796634) has the molecular formula C20H22F3N7S and a molecular weight of 449.51 g/mol. Its IUPAC name is (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID155796634
Molecular FormulaC20H22F3N7S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)15-12(3-2-8-25-15)31-14-11-26-16-17(27-14)29-18(28-16)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,26,27,28,29)/t13-/m1/s1
InChIKeyVWHLRFGLXDKOAV-CYBMUJFWSA-N
XLogP4.02
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10301278, Example 29
CID 118239475
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247999
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118248000
3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyridin-2-amine
CID 69809737
(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
US10336774, Example 47
CID 118247722
US10336774, Example 85
CID 118247851
US10336774, Example 80
CID 118247913
US10336774, Example 61
CID 118247934
US10336774, Example 62
CID 118247936
US10301278, Example 41
CID 118248918
US10336774, Example 86a
CID 124195858

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 155796634) is (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2.
What is the InChIKey of (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VWHLRFGLXDKOAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3N7S/c21-20(22,23)15-12(3-2-8-25-15)31-14-11-26-16-17(27-14)29-18(28-16)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,26,27,28,29)/t13-/m1/s1.
What are the key properties of (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155796634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).