2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

C37H38FN7O2 — CID 137312806

About 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137312806) has the molecular formula C37H38FN7O2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137312806
• Molecular Formula: C37H38FN7O2
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.31
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C37H38FN7O2/c1-45(2)12-13-47-29-17-25(15-27(38)19-29)36-31-20-34(42-32(31)10-11-40-36)37-30-18-24(8-9-33(30)43-44-37)26-16-28(22-39-21-26)41-35(46)14-23-6-4-3-5-7-23/h8-11,15-23,42H,3-7,12-14H2,1-2H3,(H,41,46)(H,43,44)
• InChIKey: HLCHFMWFXUQMPX-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137312806) is 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?

The InChIKey is HLCHFMWFXUQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O2/c1-45(2)12-13-47-29-17-25(15-27(38)19-29)36-31-20-34(42-32(31)10-11-40-36)37-30-18-24(8-9-33(30)43-44-37)26-16-28(22-39-21-26)41-35(46)14-23-6-4-3-5-7-23/h8-11,15-23,42H,3-7,12-14H2,1-2H3,(H,41,46)(H,43,44).

What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?

2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 631.76 g/mol, XLogP of 7.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137312806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).