N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide

C27H27FN8O3 — CID 135204191

IUPACN-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)c23)C1
InChIInChI=1S/C27H27FN8O3/c1-15(37)32-18-7-9-36(13-18)25-23-19(6-8-30-24(23)33-34-25)16-4-5-17(20(28)10-16)12-31-26(38)21-11-22(39-35-21)27(2,3)14-29/h4-6,8,10-11,18H,7,9,12-13H2,1-3H3,(H,31,38)(H,32,37)(H,30,33,34)/t18-/m1/s1
InChIKeyOGGQEWLSXIDKFN-GOSISDBHSA-N
MW530.56 g/mol
LogP3.20
Rot. Bonds7

About N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide

N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 135204191) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID135204191
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC NameN-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)c23)C1
InChIInChI=1S/C27H27FN8O3/c1-15(37)32-18-7-9-36(13-18)25-23-19(6-8-30-24(23)33-34-25)16-4-5-17(20(28)10-16)12-31-26(38)21-11-22(39-35-21)27(2,3)14-29/h4-6,8,10-11,18H,7,9,12-13H2,1-3H3,(H,31,38)(H,32,37)(H,30,33,34)/t18-/m1/s1
InChIKeyOGGQEWLSXIDKFN-GOSISDBHSA-N
XLogP3.20
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide 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 N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide (CID 135204191) is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide is CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)(C)C#N)on5)c(F)c4)c23)C1.
What is the InChIKey of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is OGGQEWLSXIDKFN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-15(37)32-18-7-9-36(13-18)25-23-19(6-8-30-24(23)33-34-25)16-4-5-17(20(28)10-16)12-31-26(38)21-11-22(39-35-21)27(2,3)14-29/h4-6,8,10-11,18H,7,9,12-13H2,1-3H3,(H,31,38)(H,32,37)(H,30,33,34)/t18-/m1/s1.
What are the key properties of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide?
N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-cyanopropan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135204191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).