N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea

C82H80F6N20O7 — CID 158443867

IUPACN-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea
SMILESCC(=O)N1CC(C)(C)c2cc(NC(=O)c3ccc(C)c(NC(=O)N(C)c4ncnc5[nH]ccc45)c3)ccc21.Cc1ccc(C(=O)N2CCCc3ccc(C(F)(F)F)cc32)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C28H28F3N7O2.C28H29N7O3.C26H23F3N6O2/c1-17-6-7-18(14-21(17)36-27(40)37(2)25-20-10-11-32-24(20)33-16-34-25)26(39)35-22-15-19(28(29,30)31)8-9-23(22)38-12-4-3-5-13-38;1-16-6-7-18(12-22(16)33-27(38)34(5)25-20-10-11-29-24(20)30-15-31-25)26(37)32-19-8-9-23-21(13-19)28(3,4)14-35(23)17(2)36;1-15-5-6-17(24(36)35-11-3-4-16-7-8-18(13-21(16)35)26(27,28)29)12-20(15)33-25(37)34(2)23-19-9-10-30-22(19)31-14-32-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,39)(H,36,40)(H,32,33,34);6-13,15H,14H2,1-5H3,(H,32,37)(H,33,38)(H,29,30,31);5-10,12-14H,3-4,11H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyHDDLYOBANGACIX-UHFFFAOYSA-N
MW1571.66 g/mol
LogP16.57
Rot. Bonds12

About N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea

N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea (PubChem CID 158443867) has the molecular formula C82H80F6N20O7 and a molecular weight of 1571.66 g/mol. Its IUPAC name is N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound NameN-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea
PubChem CID158443867
Molecular FormulaC82H80F6N20O7
Molecular Weight1571.66 g/mol
Exact Mass1570.64
IUPAC NameN-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea
SMILESCC(=O)N1CC(C)(C)c2cc(NC(=O)c3ccc(C)c(NC(=O)N(C)c4ncnc5[nH]ccc45)c3)ccc21.Cc1ccc(C(=O)N2CCCc3ccc(C(F)(F)F)cc32)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C28H28F3N7O2.C28H29N7O3.C26H23F3N6O2/c1-17-6-7-18(14-21(17)36-27(40)37(2)25-20-10-11-32-24(20)33-16-34-25)26(39)35-22-15-19(28(29,30)31)8-9-23(22)38-12-4-3-5-13-38;1-16-6-7-18(12-22(16)33-27(38)34(5)25-20-10-11-29-24(20)30-15-31-25)26(37)32-19-8-9-23-21(13-19)28(3,4)14-35(23)17(2)36;1-15-5-6-17(24(36)35-11-3-4-16-7-8-18(13-21(16)35)26(27,28)29)12-20(15)33-25(37)34(2)23-19-9-10-30-22(19)31-14-32-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,39)(H,36,40)(H,32,33,34);6-13,15H,14H2,1-5H3,(H,32,37)(H,33,38)(H,29,30,31);5-10,12-14H,3-4,11H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKeyHDDLYOBANGACIX-UHFFFAOYSA-N
XLogP16.57
TPSA323.79 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001571.66
LogP ≤ 516.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea with MolForge

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Related Compounds

N-[4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 15950449
4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58826495
4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
CID 58826540
1-[5-(azetidine-1-carbonyl)-3-pyridinyl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N,N-dimethylpyridine-3-carboxamide;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 129104306
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
CID 143297633
ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
CID 143333763
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 146621388
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 146621526
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
CID 146621788
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
CID 146622092
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(5-ethynyl-2-pyridinyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide)
CID 157054447

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea?
The IUPAC name of N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea (CID 158443867) is N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea.
What is the SMILES notation for N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea?
The canonical SMILES for N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea is CC(=O)N1CC(C)(C)c2cc(NC(=O)c3ccc(C)c(NC(=O)N(C)c4ncnc5[nH]ccc45)c3)ccc21.Cc1ccc(C(=O)N2CCCc3ccc(C(F)(F)F)cc32)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea?
The InChIKey is HDDLYOBANGACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2.C28H29N7O3.C26H23F3N6O2/c1-17-6-7-18(14-21(17)36-27(40)37(2)25-20-10-11-32-24(20)33-16-34-25)26(39)35-22-15-19(28(29,30)31)8-9-23(22)38-12-4-3-5-13-38;1-16-6-7-18(12-22(16)33-27(38)34(5)25-20-10-11-29-24(20)30-15-31-25)26(37)32-19-8-9-23-21(13-19)28(3,4)14-35(23)17(2)36;1-15-5-6-17(24(36)35-11-3-4-16-7-8-18(13-21(16)35)26(27,28)29)12-20(15)33-25(37)34(2)23-19-9-10-30-22(19)31-14-32-23/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,35,39)(H,36,40)(H,32,33,34);6-13,15H,14H2,1-5H3,(H,32,37)(H,33,38)(H,29,30,31);5-10,12-14H,3-4,11H2,1-2H3,(H,33,37)(H,30,31,32).
What are the key properties of N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea?
N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea has a molecular weight of 1571.66 g/mol, XLogP of 16.57, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 158443867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).