N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide

C52H68F3N11O3S — CID 169257851

About N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide

N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide (PubChem CID 169257851) has the molecular formula C52H68F3N11O3S and a molecular weight of 984.25 g/mol. Its IUPAC name is N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide
• PubChem CID: 169257851
• Molecular Formula: C52H68F3N11O3S
• Molecular Weight: 984.25 g/mol
• Exact Mass: 983.52
• IUPAC Name: N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide
• SMILES: C=CNC(=O)C(CCC)N(C)C(=O)c1cc(N2CC(N3C4CCC3CC(CN3CCC(SN5CCC(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C(C)C)c8c7)n6)CC5)CC3)C4)C2)c(F)cc1C=O
• InChI: InChI=1S/C52H68F3N11O3S/c1-7-9-45(50(68)56-8-2)61(6)51(69)41-25-46(42(53)23-35(41)30-67)63-28-39(29-63)66-37-10-11-38(66)21-33(20-37)27-62-16-14-40(15-17-62)70-64-18-12-36(13-19-64)59-52-57-26-44(55)48(60-52)34-22-43(54)49-47(24-34)65(31(3)4)32(5)58-49/h8,22-26,30-31,33,36-40,45H,2,7,9-21,27-29H2,1,3-6H3,(H,56,68)(H,57,59,60)
• InChIKey: QKJVNJZZJIMAAJ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.25
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide?

The IUPAC name of N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide (CID 169257851) is N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide.

What is the SMILES notation for N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide?

The canonical SMILES for N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide is C=CNC(=O)C(CCC)N(C)C(=O)c1cc(N2CC(N3C4CCC3CC(CN3CCC(SN5CCC(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C(C)C)c8c7)n6)CC5)CC3)C4)C2)c(F)cc1C=O.

What is the InChIKey of N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide?

The InChIKey is QKJVNJZZJIMAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68F3N11O3S/c1-7-9-45(50(68)56-8-2)61(6)51(69)41-25-46(42(53)23-35(41)30-67)63-28-39(29-63)66-37-10-11-38(66)21-33(20-37)27-62-16-14-40(15-17-62)70-64-18-12-36(13-19-64)59-52-57-26-44(55)48(60-52)34-22-43(54)49-47(24-34)65(31(3)4)32(5)58-49/h8,22-26,30-31,33,36-40,45H,2,7,9-21,27-29H2,1,3-6H3,(H,56,68)(H,57,59,60).

What are the key properties of N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide?

N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide has a molecular weight of 984.25 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 169257851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).