5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one

C28H27FN6O — CID 171410177

IUPAC5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CN(C)C6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H27FN6O/c1-3-28(20-6-4-5-7-22(20)29)19-10-11-35(15-21(19)28)23-13-30-25-24(32-33-26(25)31-23)16-8-9-18-17(12-16)14-34(2)27(18)36/h4-9,12-13,19,21H,3,10-11,14-15H2,1-2H3,(H,31,32,33)/t19-,21+,28-/m1/s1
InChIKeyLNSHDEFQTXXIHH-MRFDPFKHSA-N
MW482.56 g/mol
LogP4.55
Rot. Bonds4

About 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one

5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 171410177) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one
PubChem CID171410177
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CN(C)C6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C28H27FN6O/c1-3-28(20-6-4-5-7-22(20)29)19-10-11-35(15-21(19)28)23-13-30-25-24(32-33-26(25)31-23)16-8-9-18-17(12-16)14-34(2)27(18)36/h4-9,12-13,19,21H,3,10-11,14-15H2,1-2H3,(H,31,32,33)/t19-,21+,28-/m1/s1
InChIKeyLNSHDEFQTXXIHH-MRFDPFKHSA-N
XLogP4.55
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one (CID 171410177) is 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CN(C)C6=O)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is LNSHDEFQTXXIHH-MRFDPFKHSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-3-28(20-6-4-5-7-22(20)29)19-10-11-35(15-21(19)28)23-13-30-25-24(32-33-26(25)31-23)16-8-9-18-17(12-16)14-34(2)27(18)36/h4-9,12-13,19,21H,3,10-11,14-15H2,1-2H3,(H,31,32,33)/t19-,21+,28-/m1/s1.
What are the key properties of 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one?
5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 482.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 171410177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).