4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide

C28H30F3N5O — CID 155618614

IUPAC4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O/c1-4-36(5-2)17-22-8-7-21(13-24(22)28(29,30)31)27(37)35-23-9-6-18(3)25(14-23)33-15-19-12-20-10-11-32-26(20)34-16-19/h6-14,16,33H,4-5,15,17H2,1-3H3,(H,32,34)(H,35,37)
InChIKeyFKSUXVGYLMLYTJ-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.60
Rot. Bonds9

About 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide

4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155618614) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155618614
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O/c1-4-36(5-2)17-22-8-7-21(13-24(22)28(29,30)31)27(37)35-23-9-6-18(3)25(14-23)33-15-19-12-20-10-11-32-26(20)34-16-19/h6-14,16,33H,4-5,15,17H2,1-3H3,(H,32,34)(H,35,37)
InChIKeyFKSUXVGYLMLYTJ-UHFFFAOYSA-N
XLogP6.60
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 155618590
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
CID 118879914
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
4-(diethylaminomethyl)-N-[4-methyl-3-[4-methyl-7-(methylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 68805624
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 176903588
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 164612969
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121560
3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034846
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylbenzamide
CID 134359922
4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
CID 11719630
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide (CID 155618614) is 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F.
What is the InChIKey of 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FKSUXVGYLMLYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-4-36(5-2)17-22-8-7-21(13-24(22)28(29,30)31)27(37)35-23-9-6-18(3)25(14-23)33-15-19-12-20-10-11-32-26(20)34-16-19/h6-14,16,33H,4-5,15,17H2,1-3H3,(H,32,34)(H,35,37).
What are the key properties of 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide?
4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 509.58 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155618614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).