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

C26H23F2N5O — CID 164860669

IUPAC[(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4nc(Oc5ccc(F)cc5)ccc4n3)C[C@@H]21
InChIInChI=1S/C26H23F2N5O/c27-16-5-7-17(8-6-16)34-24-10-9-22-25(32-24)30-13-23(31-22)33-12-11-18-20(14-33)26(18,15-29)19-3-1-2-4-21(19)28/h1-10,13,18,20H,11-12,14-15,29H2/t18-,20+,26-/m1/s1
InChIKeyBHVLGFJMGHKMOY-ZTEVPRNISA-N
MW459.50 g/mol
LogP4.45
Rot. Bonds5

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

[(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860669) has the molecular formula C26H23F2N5O and a molecular weight of 459.50 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860669
Molecular FormulaC26H23F2N5O
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name[(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4nc(Oc5ccc(F)cc5)ccc4n3)C[C@@H]21
InChIInChI=1S/C26H23F2N5O/c27-16-5-7-17(8-6-16)34-24-10-9-22-25(32-24)30-13-23(31-22)33-12-11-18-20(14-33)26(18,15-29)19-3-1-2-4-21(19)28/h1-10,13,18,20H,11-12,14-15,29H2/t18-,20+,26-/m1/s1
InChIKeyBHVLGFJMGHKMOY-ZTEVPRNISA-N
XLogP4.45
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-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-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860669) is [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4nc(Oc5ccc(F)cc5)ccc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is BHVLGFJMGHKMOY-ZTEVPRNISA-N. The full InChI is InChI=1S/C26H23F2N5O/c27-16-5-7-17(8-6-16)34-24-10-9-22-25(32-24)30-13-23(31-22)33-12-11-18-20(14-33)26(18,15-29)19-3-1-2-4-21(19)28/h1-10,13,18,20H,11-12,14-15,29H2/t18-,20+,26-/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 459.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-3-[6-(4-fluorophenoxy)pyrido[2,3-b]pyrazin-2-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).