4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C31H30F3N7O — CID 146621460

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
InChIInChI=1S/C31H30F3N7O/c1-40(2)14-15-41(3)28-10-9-20(30(42)37-23-8-4-7-22(17-23)31(32,33)34)16-27(28)38-26-18-25(21-6-5-12-35-19-21)39-29-24(26)11-13-36-29/h4-13,16-19H,14-15H2,1-3H3,(H,37,42)(H2,36,38,39)
InChIKeyWLPCPGMCWJAEIK-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.64
Rot. Bonds9

About 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621460) has the molecular formula C31H30F3N7O and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146621460
Molecular FormulaC31H30F3N7O
Molecular Weight573.62 g/mol
Exact Mass573.25
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
InChIInChI=1S/C31H30F3N7O/c1-40(2)14-15-41(3)28-10-9-20(30(42)37-23-8-4-7-22(17-23)31(32,33)34)16-27(28)38-26-18-25(21-6-5-12-35-19-21)39-29-24(26)11-13-36-29/h4-13,16-19H,14-15H2,1-3H3,(H,37,42)(H2,36,38,39)
InChIKeyWLPCPGMCWJAEIK-UHFFFAOYSA-N
XLogP6.64
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621459
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621834
4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622218
3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621857
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
N-(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)-3-(trifluoromethyl)benzamide
CID 46224438
4-methyl-3-[[2-(pyridin-3-ylmethoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166200827
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11203143

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621460) is 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CN(C)CCN(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WLPCPGMCWJAEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O/c1-40(2)14-15-41(3)28-10-9-20(30(42)37-23-8-4-7-22(17-23)31(32,33)34)16-27(28)38-26-18-25(21-6-5-12-35-19-21)39-29-24(26)11-13-36-29/h4-13,16-19H,14-15H2,1-3H3,(H,37,42)(H2,36,38,39).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 573.62 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).