[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C22H20F3N7S2 — CID 171355966

IUPAC[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccsc2)[C@@H]2CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)C[C@@H]21
InChIInChI=1S/C22H20F3N7S2/c23-22(24,25)17-15(2-1-5-27-17)34-16-8-28-18-19(29-16)31-20(30-18)32-6-3-13-14(9-32)21(13,11-26)12-4-7-33-10-12/h1-2,4-5,7-8,10,13-14H,3,6,9,11,26H2,(H,28,29,30,31)/t13-,14+,21+/m1/s1
InChIKeyWIFJQCDNOHIUMS-YPENRWOSSA-N
MW503.58 g/mol
LogP4.33
Rot. Bonds5

About [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171355966) has the molecular formula C22H20F3N7S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171355966
Molecular FormulaC22H20F3N7S2
Molecular Weight503.58 g/mol
Exact Mass503.12
IUPAC Name[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccsc2)[C@@H]2CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)C[C@@H]21
InChIInChI=1S/C22H20F3N7S2/c23-22(24,25)17-15(2-1-5-27-17)34-16-8-28-18-19(29-16)31-20(30-18)32-6-3-13-14(9-32)21(13,11-26)12-4-7-33-10-12/h1-2,4-5,7-8,10,13-14H,3,6,9,11,26H2,(H,28,29,30,31)/t13-,14+,21+/m1/s1
InChIKeyWIFJQCDNOHIUMS-YPENRWOSSA-N
XLogP4.33
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171355966) is [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccsc2)[C@@H]2CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is WIFJQCDNOHIUMS-YPENRWOSSA-N. The full InChI is InChI=1S/C22H20F3N7S2/c23-22(24,25)17-15(2-1-5-27-17)34-16-8-28-18-19(29-16)31-20(30-18)32-6-3-13-14(9-32)21(13,11-26)12-4-7-33-10-12/h1-2,4-5,7-8,10,13-14H,3,6,9,11,26H2,(H,28,29,30,31)/t13-,14+,21+/m1/s1.
What are the key properties of [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 503.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-thiophen-3-yl-3-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171355966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).