5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C36H43F2N5O2 — CID 123254189

About 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 123254189) has the molecular formula C36H43F2N5O2 and a molecular weight of 615.77 g/mol. Its IUPAC name is 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 123254189
• Molecular Formula: C36H43F2N5O2
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.34
• IUPAC Name: 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: O=C(Nc1ccc(CCCC2CCCOCC2)nc1)c1n[nH]c2ccc(-c3cncc(CC4CCCCC(F)(F)CC4)c3)cc12
• InChI: InChI=1S/C36H43F2N5O2/c37-36(38)15-2-1-5-26(13-16-36)19-27-20-29(23-39-22-27)28-9-12-33-32(21-28)34(43-42-33)35(44)41-31-11-10-30(40-24-31)8-3-6-25-7-4-17-45-18-14-25/h9-12,20-26H,1-8,13-19H2,(H,41,44)(H,42,43)
• InChIKey: YCWAQZMVNPFQPY-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 123254189) is 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(CCCC2CCCOCC2)nc1)c1n[nH]c2ccc(-c3cncc(CC4CCCCC(F)(F)CC4)c3)cc12.

What is the InChIKey of 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is YCWAQZMVNPFQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N5O2/c37-36(38)15-2-1-5-26(13-16-36)19-27-20-29(23-39-22-27)28-9-12-33-32(21-28)34(43-42-33)35(44)41-31-11-10-30(40-24-31)8-3-6-25-7-4-17-45-18-14-25/h9-12,20-26H,1-8,13-19H2,(H,41,44)(H,42,43).

What are the key properties of 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 615.77 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4,4-difluorocyclooctyl)methyl]-3-pyridinyl]-N-[6-[3-(oxepan-4-yl)propyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 123254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).