N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C37H38FN7O — CID 137115272

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137115272) has the molecular formula C37H38FN7O and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137115272
• Molecular Formula: C37H38FN7O
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.31
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C37H38FN7O/c1-45(2)14-13-40-28-16-25(15-27(38)19-28)30-9-6-10-33-31(30)20-35(42-33)36-32-18-24(11-12-34(32)43-44-36)26-17-29(22-39-21-26)41-37(46)23-7-4-3-5-8-23/h6,9-12,15-23,40,42H,3-5,7-8,13-14H2,1-2H3,(H,41,46)(H,43,44)
• InChIKey: YNYZPYVTGNJFNW-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 101.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137115272) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is YNYZPYVTGNJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O/c1-45(2)14-13-40-28-16-25(15-27(38)19-28)30-9-6-10-33-31(30)20-35(42-33)36-32-18-24(11-12-34(32)43-44-36)26-17-29(22-39-21-26)41-37(46)23-7-4-3-5-8-23/h6,9-12,15-23,40,42H,3-5,7-8,13-14H2,1-2H3,(H,41,46)(H,43,44).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 615.76 g/mol, XLogP of 8.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137115272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).