[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C28H25FN6 — CID 171410061

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(n3)C=NC4c3ccnc4ccccc34)C[C@@H]21
InChIInChI=1S/C28H25FN6/c29-22-7-3-2-6-20(22)28(16-30)19-10-12-35(15-21(19)28)25-14-33-27-24(34-25)13-32-26(27)18-9-11-31-23-8-4-1-5-17(18)23/h1-9,11,13-14,19,21,26H,10,12,15-16,30H2/t19-,21+,26?,28-/m1/s1
InChIKeyLIWNMMJLIDFIFG-NKVSJGCTSA-N
MW464.55 g/mol
LogP4.04
Rot. Bonds4

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 171410061) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID171410061
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(n3)C=NC4c3ccnc4ccccc34)C[C@@H]21
InChIInChI=1S/C28H25FN6/c29-22-7-3-2-6-20(22)28(16-30)19-10-12-35(15-21(19)28)25-14-33-27-24(34-25)13-32-26(27)18-9-11-31-23-8-4-1-5-17(18)23/h1-9,11,13-14,19,21,26H,10,12,15-16,30H2/t19-,21+,26?,28-/m1/s1
InChIKeyLIWNMMJLIDFIFG-NKVSJGCTSA-N
XLogP4.04
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 171410061) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(n3)C=NC4c3ccnc4ccccc34)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is LIWNMMJLIDFIFG-NKVSJGCTSA-N. The full InChI is InChI=1S/C28H25FN6/c29-22-7-3-2-6-20(22)28(16-30)19-10-12-35(15-21(19)28)25-14-33-27-24(34-25)13-32-26(27)18-9-11-31-23-8-4-1-5-17(18)23/h1-9,11,13-14,19,21,26H,10,12,15-16,30H2/t19-,21+,26?,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 464.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2-fluorophenyl)-3-(7-quinolin-4-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 171410061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).