3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide

C25H22N6O3 — CID 71460336

About 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide (PubChem CID 71460336) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide
• PubChem CID: 71460336
• Molecular Formula: C25H22N6O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.18
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide
• SMILES: COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc12
• InChI: InChI=1S/C25H22N6O3/c1-25(2,14-26)17-8-4-6-15(10-17)22(32)28-18-9-5-7-16(11-18)23(33)29-19-12-20-21(27-13-19)30-31-24(20)34-3/h4-13H,1-3H3,(H,28,32)(H,29,33)(H,27,30,31)
• InChIKey: KTFLVJHECROJBK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide (CID 71460336) is 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide is COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc12.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide?

The InChIKey is KTFLVJHECROJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-25(2,14-26)17-8-4-6-15(10-17)22(32)28-18-9-5-7-16(11-18)23(33)29-19-12-20-21(27-13-19)30-31-24(20)34-3/h4-13H,1-3H3,(H,28,32)(H,29,33)(H,27,30,31).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide has a molecular weight of 454.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[3-[(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 71460336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).