methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C36H41F3N6O5 — CID 90258675

IUPACmethyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CN(Cc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)C(=O)OC(C)(C)C)cnc2[nH]1
InChIInChI=1S/C36H41F3N6O5/c1-35(2,3)50-34(48)45(21-24-15-27-18-30(33(47)49-5)42-31(27)40-19-24)20-23-7-6-8-28(16-23)41-32(46)25-9-10-26(29(17-25)36(37,38)39)22-44-13-11-43(4)12-14-44/h6-10,15-19H,11-14,20-22H2,1-5H3,(H,40,42)(H,41,46)
InChIKeyUCAXZHGDWKLXDU-UHFFFAOYSA-N
MW694.76 g/mol
LogP6.31
Rot. Bonds9

About methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90258675) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID90258675
Molecular FormulaC36H41F3N6O5
Molecular Weight694.76 g/mol
Exact Mass694.31
IUPAC Namemethyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CN(Cc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)C(=O)OC(C)(C)C)cnc2[nH]1
InChIInChI=1S/C36H41F3N6O5/c1-35(2,3)50-34(48)45(21-24-15-27-18-30(33(47)49-5)42-31(27)40-19-24)20-23-7-6-8-28(16-23)41-32(46)25-9-10-26(29(17-25)36(37,38)39)22-44-13-11-43(4)12-14-44/h6-10,15-19H,11-14,20-22H2,1-5H3,(H,40,42)(H,41,46)
InChIKeyUCAXZHGDWKLXDU-UHFFFAOYSA-N
XLogP6.31
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90258675) is methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CN(Cc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)C(=O)OC(C)(C)C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UCAXZHGDWKLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-35(2,3)50-34(48)45(21-24-15-27-18-30(33(47)49-5)42-31(27)40-19-24)20-23-7-6-8-28(16-23)41-32(46)25-9-10-26(29(17-25)36(37,38)39)22-44-13-11-43(4)12-14-44/h6-10,15-19H,11-14,20-22H2,1-5H3,(H,40,42)(H,41,46).
What are the key properties of methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 694.76 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90258675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).