N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

C34H33F6N5O5 — CID 175771413

IUPACN-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32F3N5O3.C2HF3O2/c1-36-17-21-6-2-3-7-22(21)18-40(29(43)31(11-5-12-31)32(33,34)35)19-26(41)38-24-10-9-20-15-30(16-23(20)14-24)25-8-4-13-37-27(25)39-28(30)42;3-2(4,5)1(6)7/h2-4,6-10,13-14,36H,5,11-12,15-19H2,1H3,(H,38,41)(H,37,39,42);(H,6,7)
InChIKeyOZCQHDVFTHBMBS-UHFFFAOYSA-N
MW705.66 g/mol
LogP5.12
Rot. Bonds8

About N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175771413) has the molecular formula C34H33F6N5O5 and a molecular weight of 705.66 g/mol. Its IUPAC name is N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175771413
Molecular FormulaC34H33F6N5O5
Molecular Weight705.66 g/mol
Exact Mass705.24
IUPAC NameN-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32F3N5O3.C2HF3O2/c1-36-17-21-6-2-3-7-22(21)18-40(29(43)31(11-5-12-31)32(33,34)35)19-26(41)38-24-10-9-20-15-30(16-23(20)14-24)25-8-4-13-37-27(25)39-28(30)42;3-2(4,5)1(6)7/h2-4,6-10,13-14,36H,5,11-12,15-19H2,1H3,(H,38,41)(H,37,39,42);(H,6,7)
InChIKeyOZCQHDVFTHBMBS-UHFFFAOYSA-N
XLogP5.12
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.66
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 175771413) is N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OZCQHDVFTHBMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3.C2HF3O2/c1-36-17-21-6-2-3-7-22(21)18-40(29(43)31(11-5-12-31)32(33,34)35)19-26(41)38-24-10-9-20-15-30(16-23(20)14-24)25-8-4-13-37-27(25)39-28(30)42;3-2(4,5)1(6)7/h2-4,6-10,13-14,36H,5,11-12,15-19H2,1H3,(H,38,41)(H,37,39,42);(H,6,7).
What are the key properties of N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175771413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).