carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C33H33FN8O3 — CID 176539865

About carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 176539865) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 176539865
• Molecular Formula: C33H33FN8O3
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.27
• IUPAC Name: carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC.CNCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C(C)C)c6)cc45)nc23)c1.O=C=O
• InChI: InChI=1S/C30H27FN8O.C2H6.CO2/c1-16(2)30(40)35-22-10-19(13-33-15-22)20-11-24-27(38-39-28(24)34-14-20)29-36-25-6-4-5-23(26(25)37-29)18-7-17(12-32-3)8-21(31)9-18;1-2;2-1-3/h4-11,13-16,32H,12H2,1-3H3,(H,35,40)(H,36,37)(H,34,38,39);1-2H3
• InChIKey: XQLZEJQNTDYSCC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 176539865) is carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The canonical SMILES for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC.CNCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C(C)C)c6)cc45)nc23)c1.O=C=O.

What is the InChIKey of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is XQLZEJQNTDYSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O.C2H6.CO2/c1-16(2)30(40)35-22-10-19(13-33-15-22)20-11-24-27(38-39-28(24)34-14-20)29-36-25-6-4-5-23(26(25)37-29)18-7-17(12-32-3)8-21(31)9-18;1-2;2-1-3/h4-11,13-16,32H,12H2,1-3H3,(H,35,40)(H,36,37)(H,34,38,39);1-2H3;.

What are the key properties of carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?

carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 608.68 g/mol, XLogP of 6.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;ethane;N-[5-[3-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 176539865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).