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

C28H24ClFN8 — CID 164851049

IUPAC[(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cccc(-c6cnccn6)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H24ClFN8/c29-24-16(22-12-32-9-10-33-22)4-3-5-17(24)25-26-27(37-36-25)35-23(13-34-26)38-11-8-18-20(14-38)28(18,15-31)19-6-1-2-7-21(19)30/h1-7,9-10,12-13,18,20H,8,11,14-15,31H2,(H,35,36,37)/t18-,20+,28-/m1/s1
InChIKeyZIBBNBXLCYRJEJ-JTAARSKYSA-N
MW527.01 g/mol
LogP4.62
Rot. Bonds5

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

[(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164851049) has the molecular formula C28H24ClFN8 and a molecular weight of 527.01 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164851049
Molecular FormulaC28H24ClFN8
Molecular Weight527.01 g/mol
Exact Mass526.18
IUPAC Name[(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cccc(-c6cnccn6)c5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H24ClFN8/c29-24-16(22-12-32-9-10-33-22)4-3-5-17(24)25-26-27(37-36-25)35-23(13-34-26)38-11-8-18-20(14-38)28(18,15-31)19-6-1-2-7-21(19)30/h1-7,9-10,12-13,18,20H,8,11,14-15,31H2,(H,35,36,37)/t18-,20+,28-/m1/s1
InChIKeyZIBBNBXLCYRJEJ-JTAARSKYSA-N
XLogP4.62
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-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)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164851049) is [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cccc(-c6cnccn6)c5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is ZIBBNBXLCYRJEJ-JTAARSKYSA-N. The full InChI is InChI=1S/C28H24ClFN8/c29-24-16(22-12-32-9-10-33-22)4-3-5-17(24)25-26-27(37-36-25)35-23(13-34-26)38-11-8-18-20(14-38)28(18,15-31)19-6-1-2-7-21(19)30/h1-7,9-10,12-13,18,20H,8,11,14-15,31H2,(H,35,36,37)/t18-,20+,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 527.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-3-[3-(2-chloro-3-pyrazin-2-ylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164851049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).