[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

C29H29F3N6O4 — CID 57975815

IUPAC[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C(=O)C1=C(C=CC(=C1)C2=CC3=C(NN=C3N=C2)C4=CC=CC=C4OC)NC(=O)OC5CCN(C5)CC(F)(F)F
InChIInChI=1S/C29H29F3N6O4/c1-37(2)27(39)21-12-17(8-9-23(21)34-28(40)42-19-10-11-38(15-19)16-29(30,31)32)18-13-22-25(35-36-26(22)33-14-18)20-6-4-5-7-24(20)41-3/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyAYHCDSYBWIQZII-UHFFFAOYSA-N
MW582.60 g/mol
LogP5.00
Rot. Bonds8

About [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 57975815) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.60 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
PubChem CID57975815
Molecular FormulaC29H29F3N6O4
Molecular Weight582.60 g/mol
Exact Mass582.22
IUPAC Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCN(C)C(=O)C1=C(C=CC(=C1)C2=CC3=C(NN=C3N=C2)C4=CC=CC=C4OC)NC(=O)OC5CCN(C5)CC(F)(F)F
InChIInChI=1S/C29H29F3N6O4/c1-37(2)27(39)21-12-17(8-9-23(21)34-28(40)42-19-10-11-38(15-19)16-29(30,31)32)18-13-22-25(35-36-26(22)33-14-18)20-6-4-5-7-24(20)41-3/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyAYHCDSYBWIQZII-UHFFFAOYSA-N
XLogP5.00
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity942

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (CID 57975815) is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is CN(C)C(=O)C1=C(C=CC(=C1)C2=CC3=C(NN=C3N=C2)C4=CC=CC=C4OC)NC(=O)OC5CCN(C5)CC(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is AYHCDSYBWIQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-37(2)27(39)21-12-17(8-9-23(21)34-28(40)42-19-10-11-38(15-19)16-29(30,31)32)18-13-22-25(35-36-26(22)33-14-18)20-6-4-5-7-24(20)41-3/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,34,40)(H,33,35,36).
What are the key properties of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 582.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 57975815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).