1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C27H29F3N4O2 — CID 44523961

IUPAC1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2cc3c(-c4ccc(CN(C)C)cc4)ccnc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4.C2HF3O2/c1-28(2)16-18-5-9-20(10-6-18)22-13-14-26-25-23(22)15-24(27-25)21-11-7-19(8-12-21)17-29(3)4;3-2(4,5)1(6)7/h5-15H,16-17H2,1-4H3,(H,26,27);(H,6,7)
InChIKeyNCFIJWYRANJIIY-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.65
Rot. Bonds6

About 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44523961) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID44523961
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2cc3c(-c4ccc(CN(C)C)cc4)ccnc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4.C2HF3O2/c1-28(2)16-18-5-9-20(10-6-18)22-13-14-26-25-23(22)15-24(27-25)21-11-7-19(8-12-21)17-29(3)4;3-2(4,5)1(6)7/h5-15H,16-17H2,1-4H3,(H,26,27);(H,6,7)
InChIKeyNCFIJWYRANJIIY-UHFFFAOYSA-N
XLogP5.65
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
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SR7826
CID 45381385
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
1-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-3-phenylurea
CID 168278162
2-(4-(4-Fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl)ethanol
CID 137636621
6-Amino-3-(pyridin-4-yl)-2-(4-fluorophenyl)-7-azaindole
CID 9926492
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
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CID 18432770

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 44523961) is 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(-c2cc3c(-c4ccc(CN(C)C)cc4)ccnc3[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NCFIJWYRANJIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4.C2HF3O2/c1-28(2)16-18-5-9-20(10-6-18)22-13-14-26-25-23(22)15-24(27-25)21-11-7-19(8-12-21)17-29(3)4;3-2(4,5)1(6)7/h5-15H,16-17H2,1-4H3,(H,26,27);(H,6,7).
What are the key properties of 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 498.55 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).