2-[[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]-5-(trifluoromethyl)benzoic acid

C61H65F3N12O7 — CID 175985684

IUPAC2-[[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]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(-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)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C61H65F3N12O7/c1-38-29-43(30-51(71-38)73-57(81)46-22-21-45(61(62,63)64)31-48(46)58(82)83)40-17-19-41(20-18-40)56(80)67-25-13-11-9-7-5-6-8-10-12-16-52(77)68-35-53(78)75-28-27-74(36-39(75)2)59-69-33-44(34-70-59)49-24-23-47-54(79)60(3,4)76(55(47)72-49)37-42-15-14-26-66-50(42)32-65/h14-15,17-24,26,29-31,33-34,39H,5-13,16,25,27-28,35-37H2,1-4H3,(H,67,80)(H,68,77)(H,82,83)(H,71,73,81)/t39-/m1/s1
InChIKeyMOZVDEWQOXALLA-LDLOPFEMSA-N
MW1135.26 g/mol
LogP9.61
Rot. Bonds23

About 2-[[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]-5-(trifluoromethyl)benzoic acid

2-[[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]-5-(trifluoromethyl)benzoic acid (PubChem CID 175985684) has the molecular formula C61H65F3N12O7 and a molecular weight of 1135.26 g/mol. Its IUPAC name is 2-[[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]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[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]-5-(trifluoromethyl)benzoic acid
PubChem CID175985684
Molecular FormulaC61H65F3N12O7
Molecular Weight1135.26 g/mol
Exact Mass1134.51
IUPAC Name2-[[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]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(-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)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C61H65F3N12O7/c1-38-29-43(30-51(71-38)73-57(81)46-22-21-45(61(62,63)64)31-48(46)58(82)83)40-17-19-41(20-18-40)56(80)67-25-13-11-9-7-5-6-8-10-12-16-52(77)68-35-53(78)75-28-27-74(36-39(75)2)59-69-33-44(34-70-59)49-24-23-47-54(79)60(3,4)76(55(47)72-49)37-42-15-14-26-66-50(42)32-65/h14-15,17-24,26,29-31,33-34,39H,5-13,16,25,27-28,35-37H2,1-4H3,(H,67,80)(H,68,77)(H,82,83)(H,71,73,81)/t39-/m1/s1
InChIKeyMOZVDEWQOXALLA-LDLOPFEMSA-N
XLogP9.61
TPSA256.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.26
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[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]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[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]-5-(trifluoromethyl)benzoic acid (CID 175985684) is 2-[[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]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[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]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[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]-5-(trifluoromethyl)benzoic acid 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)c2ccc(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[[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]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MOZVDEWQOXALLA-LDLOPFEMSA-N. The full InChI is InChI=1S/C61H65F3N12O7/c1-38-29-43(30-51(71-38)73-57(81)46-22-21-45(61(62,63)64)31-48(46)58(82)83)40-17-19-41(20-18-40)56(80)67-25-13-11-9-7-5-6-8-10-12-16-52(77)68-35-53(78)75-28-27-74(36-39(75)2)59-69-33-44(34-70-59)49-24-23-47-54(79)60(3,4)76(55(47)72-49)37-42-15-14-26-66-50(42)32-65/h14-15,17-24,26,29-31,33-34,39H,5-13,16,25,27-28,35-37H2,1-4H3,(H,67,80)(H,68,77)(H,82,83)(H,71,73,81)/t39-/m1/s1.
What are the key properties of 2-[[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]-5-(trifluoromethyl)benzoic acid?
2-[[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]-5-(trifluoromethyl)benzoic acid has a molecular weight of 1135.26 g/mol, XLogP of 9.61, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175985684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).