2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

C31H28FIN6O3 — CID 164860260

IUPAC2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21
InChIInChI=1S/C31H28FIN6O3/c32-23-10-4-3-9-21(23)31(17-38-29(40)18-7-1-2-8-19(18)30(38)41)20-12-13-37(16-22(20)31)24-15-34-26-27(33)36-39(28(26)35-24)25-11-5-6-14-42-25/h1-4,7-10,15,20,22,25H,5-6,11-14,16-17H2/t20-,22+,25?,31-/m1/s1
InChIKeyVMOUZTWSGJAMQS-RQNUYIFXSA-N
MW678.51 g/mol
LogP4.96
Rot. Bonds5

About 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (PubChem CID 164860260) has the molecular formula C31H28FIN6O3 and a molecular weight of 678.51 g/mol. Its IUPAC name is 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
PubChem CID164860260
Molecular FormulaC31H28FIN6O3
Molecular Weight678.51 g/mol
Exact Mass678.13
IUPAC Name2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21
InChIInChI=1S/C31H28FIN6O3/c32-23-10-4-3-9-21(23)31(17-38-29(40)18-7-1-2-8-19(18)30(38)41)20-12-13-37(16-22(20)31)24-15-34-26-27(33)36-39(28(26)35-24)25-11-5-6-14-42-25/h1-4,7-10,15,20,22,25H,5-6,11-14,16-17H2/t20-,22+,25?,31-/m1/s1
InChIKeyVMOUZTWSGJAMQS-RQNUYIFXSA-N
XLogP4.96
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

US20240109900, Example 218
CID 164860853
US20240109900, Example 244
CID 171410177
2-[4-Amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]isoindole-1,3-dione
CID 10139773
2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one
CID 139496345
Azepan-1-yl-[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 151298458
3-Azabicyclo[3.2.1]octan-3-yl-[3-(6,8-difluoroimidazo[1,2-a]pyridin-3-yl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]methanone
CID 153568897
2-[[3-[1-(Oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
CID 164850932
2-[[3-[1-(Oxan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
CID 164851091
5-[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-methyl-3H-isoindol-1-one
CID 164860555
tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
CID 164860704
3-[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]-2H-isoquinolin-1-one
CID 164861093
2-[[8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]isoindole-1,3-dione
CID 167125864

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (CID 164860260) is 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21.
What is the InChIKey of 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The InChIKey is VMOUZTWSGJAMQS-RQNUYIFXSA-N. The full InChI is InChI=1S/C31H28FIN6O3/c32-23-10-4-3-9-21(23)31(17-38-29(40)18-7-1-2-8-19(18)30(38)41)20-12-13-37(16-22(20)31)24-15-34-26-27(33)36-39(28(26)35-24)25-11-5-6-14-42-25/h1-4,7-10,15,20,22,25H,5-6,11-14,16-17H2/t20-,22+,25?,31-/m1/s1.
What are the key properties of 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione has a molecular weight of 678.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 164860260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).