N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide

C34H44FN7O2 — CID 176897771

About N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide

N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide (PubChem CID 176897771) has the molecular formula C34H44FN7O2 and a molecular weight of 601.77 g/mol. Its IUPAC name is N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide
• PubChem CID: 176897771
• Molecular Formula: C34H44FN7O2
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.35
• IUPAC Name: N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCC(c4ccccn4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C34H44FN7O2/c1-4-42(24(2)3)33(43)28-19-27(35)12-13-30(28)44-32-31(37-23-38-39-32)41-21-34(22-41)14-17-40(18-15-34)20-25-8-10-26(11-9-25)29-7-5-6-16-36-29/h5-7,12-13,16,19,23-26H,4,8-11,14-15,17-18,20-22H2,1-3H3
• InChIKey: WOQXDNODFYXZPW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide?

The IUPAC name of N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide (CID 176897771) is N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide.

What is the SMILES notation for N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide?

The canonical SMILES for N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCC(c4ccccn4)CC3)CC2)C1)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide?

The InChIKey is WOQXDNODFYXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN7O2/c1-4-42(24(2)3)33(43)28-19-27(35)12-13-30(28)44-32-31(37-23-38-39-32)41-21-34(22-41)14-17-40(18-15-34)20-25-8-10-26(11-9-25)29-7-5-6-16-36-29/h5-7,12-13,16,19,23-26H,4,8-11,14-15,17-18,20-22H2,1-3H3.

What are the key properties of N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide?

N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide has a molecular weight of 601.77 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-N-propan-2-yl-2-[[5-[7-[(4-pyridin-2-ylcyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]benzamide is sourced from PubChem (CID 176897771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).