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

C25H24FN7O — CID 164850776

IUPAC[(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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(-c5ccnc6c5CCO6)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C25H24FN7O/c26-19-4-2-1-3-17(19)25(13-27)16-6-9-33(12-18(16)25)20-11-29-22-21(31-32-23(22)30-20)14-5-8-28-24-15(14)7-10-34-24/h1-5,8,11,16,18H,6-7,9-10,12-13,27H2,(H,30,31,32)/t16-,18+,25-/m1/s1
InChIKeyNQTJYLAFOZCBDW-JTWNBILESA-N
MW457.51 g/mol
LogP2.84
Rot. Bonds4

About [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850776) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850776
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name[(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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(-c5ccnc6c5CCO6)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C25H24FN7O/c26-19-4-2-1-3-17(19)25(13-27)16-6-9-33(12-18(16)25)20-11-29-22-21(31-32-23(22)30-20)14-5-8-28-24-15(14)7-10-34-24/h1-5,8,11,16,18H,6-7,9-10,12-13,27H2,(H,30,31,32)/t16-,18+,25-/m1/s1
InChIKeyNQTJYLAFOZCBDW-JTWNBILESA-N
XLogP2.84
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850776) is [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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(-c5ccnc6c5CCO6)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is NQTJYLAFOZCBDW-JTWNBILESA-N. The full InChI is InChI=1S/C25H24FN7O/c26-19-4-2-1-3-17(19)25(13-27)16-6-9-33(12-18(16)25)20-11-29-22-21(31-32-23(22)30-20)14-5-8-28-24-15(14)7-10-34-24/h1-5,8,11,16,18H,6-7,9-10,12-13,27H2,(H,30,31,32)/t16-,18+,25-/m1/s1.
What are the key properties of [(1S,6R,7R)-3-[3-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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 457.51 g/mol, XLogP of 2.84, 4 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-(2,3-dihydrofuro[2,3-b]pyridin-4-yl)-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 164850776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).