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

C24H21F3N6O — CID 164860277

IUPAC4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(O)c(F)c5F)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H21F3N6O/c25-16-4-2-1-3-14(16)24(11-28)13-7-8-33(10-15(13)24)18-9-29-22-21(31-32-23(22)30-18)12-5-6-17(34)20(27)19(12)26/h1-6,9,13,15,34H,7-8,10-11,28H2,(H,30,31,32)/t13-,15+,24-/m1/s1
InChIKeyDNZCXFNOVIIYOW-UUWORRSWSA-N
MW466.47 g/mol
LogP3.50
Rot. Bonds4

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

4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol (PubChem CID 164860277) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol
PubChem CID164860277
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(O)c(F)c5F)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C24H21F3N6O/c25-16-4-2-1-3-14(16)24(11-28)13-7-8-33(10-15(13)24)18-9-29-22-21(31-32-23(22)30-18)12-5-6-17(34)20(27)19(12)26/h1-6,9,13,15,34H,7-8,10-11,28H2,(H,30,31,32)/t13-,15+,24-/m1/s1
InChIKeyDNZCXFNOVIIYOW-UUWORRSWSA-N
XLogP3.50
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol?
The IUPAC name of 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol (CID 164860277) is 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(O)c(F)c5F)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol?
The InChIKey is DNZCXFNOVIIYOW-UUWORRSWSA-N. The full InChI is InChI=1S/C24H21F3N6O/c25-16-4-2-1-3-14(16)24(11-28)13-7-8-33(10-15(13)24)18-9-29-22-21(31-32-23(22)30-18)12-5-6-17(34)20(27)19(12)26/h1-6,9,13,15,34H,7-8,10-11,28H2,(H,30,31,32)/t13-,15+,24-/m1/s1.
What are the key properties of 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol?
4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol has a molecular weight of 466.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-difluorophenol is sourced from PubChem (CID 164860277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).