N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide

C29H33FN8O3 — CID 135204902

About N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide

N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide (PubChem CID 135204902) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
• PubChem CID: 135204902
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
• SMILES: CN(C)C(=O)NC1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)O)cn5)c(F)c4)c23)C1
• InChI: InChI=1S/C29H33FN8O3/c1-29(2,41)19-7-8-23(32-15-19)27(39)33-14-18-6-5-17(13-22(18)30)21-9-11-31-25-24(21)26(36-35-25)38-12-10-20(16-38)34-28(40)37(3)4/h5-9,11,13,15,20,41H,10,12,14,16H2,1-4H3,(H,33,39)(H,34,40)(H,31,35,36)
• InChIKey: QDMGEVFKSMXVAO-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide?

The IUPAC name of N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide (CID 135204902) is N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide is CN(C)C(=O)NC1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)O)cn5)c(F)c4)c23)C1.

What is the InChIKey of N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide?

The InChIKey is QDMGEVFKSMXVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-29(2,41)19-7-8-23(32-15-19)27(39)33-14-18-6-5-17(13-22(18)30)21-9-11-31-25-24(21)26(36-35-25)38-12-10-20(16-38)34-28(40)37(3)4/h5-9,11,13,15,20,41H,10,12,14,16H2,1-4H3,(H,33,39)(H,34,40)(H,31,35,36).

What are the key properties of N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide?

N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-5-(2-hydroxypropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 135204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).