N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine

C35H32F2I2N8O — CID 167584773

IUPACN-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESFc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2
InChIInChI=1S/C20H20FIN4O.C15H12FIN4/c21-15-11-14-18(22)25-26(17-9-1-2-10-27-17)20(14)24-19(15)23-16-8-4-6-12-5-3-7-13(12)16;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24);2,4,6-7H,1,3,5H2,(H2,18,19,20,21)
InChIKeyHQNWENYMMSDWEQ-UHFFFAOYSA-N
MW872.50 g/mol
LogP9.04
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine

N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 167584773) has the molecular formula C35H32F2I2N8O and a molecular weight of 872.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine
PubChem CID167584773
Molecular FormulaC35H32F2I2N8O
Molecular Weight872.50 g/mol
Exact Mass872.08
IUPAC NameN-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESFc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2
InChIInChI=1S/C20H20FIN4O.C15H12FIN4/c21-15-11-14-18(22)25-26(17-9-1-2-10-27-17)20(14)24-19(15)23-16-8-4-6-12-5-3-7-13(12)16;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24);2,4,6-7H,1,3,5H2,(H2,18,19,20,21)
InChIKeyHQNWENYMMSDWEQ-UHFFFAOYSA-N
XLogP9.04
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.50
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine (CID 167584773) is N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine is Fc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine?
The InChIKey is HQNWENYMMSDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FIN4O.C15H12FIN4/c21-15-11-14-18(22)25-26(17-9-1-2-10-27-17)20(14)24-19(15)23-16-8-4-6-12-5-3-7-13(12)16;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24);2,4,6-7H,1,3,5H2,(H2,18,19,20,21).
What are the key properties of N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine?
N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 872.50 g/mol, XLogP of 9.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 167584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).