[4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate

C61H65F3N12O7 — CID 170636995

About [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate

[4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate (PubChem CID 170636995) has the molecular formula C61H65F3N12O7 and a molecular weight of 1135.26 g/mol. Its IUPAC name is [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate
• PubChem CID: 170636995
• Molecular Formula: C61H65F3N12O7
• Molecular Weight: 1135.26 g/mol
• Exact Mass: 1134.51
• IUPAC Name: [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate
• SMILES: Cc1cc(-c2ccc(C(=O)NCCCCCCCCCCCC(=O)NCC(=O)N3CCN(c4ncc(-c5ccc6c(n5)N(Cc5cccnc5C#N)C(C)(C)C6=O)cn4)C[C@H]3C)cc2)cc(NC(=O)OC(=O)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C61H65F3N12O7/c1-39-30-45(32-51(71-39)73-59(82)83-57(81)43-16-14-18-47(31-43)61(62,63)64)41-20-22-42(23-21-41)56(80)67-26-13-11-9-7-5-6-8-10-12-19-52(77)68-36-53(78)75-29-28-74(37-40(75)2)58-69-34-46(35-70-58)49-25-24-48-54(79)60(3,4)76(55(48)72-49)38-44-17-15-27-66-50(44)33-65/h14-18,20-25,27,30-32,34-35,40H,5-13,19,26,28-29,36-38H2,1-4H3,(H,67,80)(H,68,77)(H,71,73,82)/t40-/m1/s1
• InChIKey: WFKCEURYCRWUAK-RRHRGVEJSA-N
• XLogP: 10.05
• TPSA: 245.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.26
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate?

The IUPAC name of [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate (CID 170636995) is [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate?

The canonical SMILES for [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate is Cc1cc(-c2ccc(C(=O)NCCCCCCCCCCCC(=O)NCC(=O)N3CCN(c4ncc(-c5ccc6c(n5)N(Cc5cccnc5C#N)C(C)(C)C6=O)cn4)C[C@H]3C)cc2)cc(NC(=O)OC(=O)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate?

The InChIKey is WFKCEURYCRWUAK-RRHRGVEJSA-N. The full InChI is InChI=1S/C61H65F3N12O7/c1-39-30-45(32-51(71-39)73-59(82)83-57(81)43-16-14-18-47(31-43)61(62,63)64)41-20-22-42(23-21-41)56(80)67-26-13-11-9-7-5-6-8-10-12-19-52(77)68-36-53(78)75-29-28-74(37-40(75)2)58-69-34-46(35-70-58)49-25-24-48-54(79)60(3,4)76(55(48)72-49)38-44-17-15-27-66-50(44)33-65/h14-18,20-25,27,30-32,34-35,40H,5-13,19,26,28-29,36-38H2,1-4H3,(H,67,80)(H,68,77)(H,71,73,82)/t40-/m1/s1.

What are the key properties of [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate?

[4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate has a molecular weight of 1135.26 g/mol, XLogP of 10.05, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[12-[[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-12-oxododecyl]carbamoyl]phenyl]-6-methyl-2-pyridinyl]carbamoyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 170636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).