2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C28H40FN7O2 — CID 166150509

About 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 166150509) has the molecular formula C28H40FN7O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150509
• Molecular Formula: C28H40FN7O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.32
• IUPAC Name: 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCNCC3)C2)C1)C(C)C
• InChI: InChI=1S/C28H40FN7O2/c1-19(2)36(20(3)4)27(37)23-13-22(29)5-6-24(23)38-26-25(31-18-32-33-26)35-12-7-21(15-35)14-34-16-28(17-34)8-10-30-11-9-28/h5-6,13,18-21,30H,7-12,14-17H2,1-4H3/t21-/m0/s1
• InChIKey: WPOXAQSBPWIDOG-NRFANRHFSA-N
• XLogP: 3.57
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166150509) is 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCNCC3)C2)C1)C(C)C.

What is the InChIKey of 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is WPOXAQSBPWIDOG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H40FN7O2/c1-19(2)36(20(3)4)27(37)23-13-22(29)5-6-24(23)38-26-25(31-18-32-33-26)35-12-7-21(15-35)14-34-16-28(17-34)8-10-30-11-9-28/h5-6,13,18-21,30H,7-12,14-17H2,1-4H3/t21-/m0/s1.

What are the key properties of 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 525.67 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).