2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C39H59FN10O3S — CID 167205479

About 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 167205479) has the molecular formula C39H59FN10O3S and a molecular weight of 767.03 g/mol. Its IUPAC name is 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167205479
• Molecular Formula: C39H59FN10O3S
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.45
• IUPAC Name: 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-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)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(SN4CC[C@@H](NC(=O)/C=C/CN(C)C)C4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C39H59FN10O3S/c1-28(2)50(29(3)4)38(52)33-22-31(40)9-10-34(33)53-37-36(41-27-42-44-37)47-25-39(26-47)14-20-46(21-15-39)23-30-11-17-48(18-12-30)54-49-19-13-32(24-49)43-35(51)8-7-16-45(5)6/h7-10,22,27-30,32H,11-21,23-26H2,1-6H3,(H,43,51)/b8-7+/t32-/m1/s1
• InChIKey: YVWUOPYUOYHKCO-BIZHUXRHSA-N
• XLogP: 4.55
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 167205479) is 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-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)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(SN4CC[C@@H](NC(=O)/C=C/CN(C)C)C4)CC3)CC2)C1)C(C)C.

What is the InChIKey of 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is YVWUOPYUOYHKCO-BIZHUXRHSA-N. The full InChI is InChI=1S/C39H59FN10O3S/c1-28(2)50(29(3)4)38(52)33-22-31(40)9-10-34(33)53-37-36(41-27-42-44-37)47-25-39(26-47)14-20-46(21-15-39)23-30-11-17-48(18-12-30)54-49-19-13-32(24-49)43-35(51)8-7-16-45(5)6/h7-10,22,27-30,32H,11-21,23-26H2,1-6H3,(H,43,51)/b8-7+/t32-/m1/s1.

What are the key properties of 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 767.03 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-[[1-[(3R)-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyrrolidin-1-yl]sulfanylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167205479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).