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)

C111H81F12N19O8 — CID 157054447

IUPAC5-(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)
SMILESC#Cc1ccc(NC(=O)c2cc(-c3ccnc4c3C(C)(C)C(=O)N4c3cccnc3)ccc2C(F)(F)F)nc1.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccccc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21
InChIInChI=1S/C29H20F3N5O2.C28H21F3N4O2.2C27H20F3N5O2/c1-4-17-7-10-23(35-15-17)36-26(38)21-14-18(8-9-22(21)29(30,31)32)20-11-13-34-25-24(20)28(2,3)27(39)37(25)19-6-5-12-33-16-19;1-27(2)23-19(10-6-11-22(23)35(25(27)37)26-32-14-7-15-33-26)17-12-13-21(28(29,30)31)20(16-17)24(36)34-18-8-4-3-5-9-18;2*1-26(2)22-18(7-3-8-21(22)35(24(26)37)25-32-12-5-13-33-25)16-9-10-20(27(28,29)30)19(14-16)23(36)34-17-6-4-11-31-15-17/h1,5-16H,2-3H3,(H,35,36,38);3-16H,1-2H3,(H,34,36);2*3-15H,1-2H3,(H,34,36)
InChIKeyAAOWRTIFNUFYKF-UHFFFAOYSA-N
MW2036.97 g/mol
LogP23.65
Rot. Bonds16

About 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)

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) (PubChem CID 157054447) has the molecular formula C111H81F12N19O8 and a molecular weight of 2036.97 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name5-(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)
PubChem CID157054447
Molecular FormulaC111H81F12N19O8
Molecular Weight2036.97 g/mol
Exact Mass2035.63
IUPAC Name5-(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)
SMILESC#Cc1ccc(NC(=O)c2cc(-c3ccnc4c3C(C)(C)C(=O)N4c3cccnc3)ccc2C(F)(F)F)nc1.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccccc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21
InChIInChI=1S/C29H20F3N5O2.C28H21F3N4O2.2C27H20F3N5O2/c1-4-17-7-10-23(35-15-17)36-26(38)21-14-18(8-9-22(21)29(30,31)32)20-11-13-34-25-24(20)28(2,3)27(39)37(25)19-6-5-12-33-16-19;1-27(2)23-19(10-6-11-22(23)35(25(27)37)26-32-14-7-15-33-26)17-12-13-21(28(29,30)31)20(16-17)24(36)34-18-8-4-3-5-9-18;2*1-26(2)22-18(7-3-8-21(22)35(24(26)37)25-32-12-5-13-33-25)16-9-10-20(27(28,29)30)19(14-16)23(36)34-17-6-4-11-31-15-17/h1,5-16H,2-3H3,(H,35,36,38);3-16H,1-2H3,(H,34,36);2*3-15H,1-2H3,(H,34,36)
InChIKeyAAOWRTIFNUFYKF-UHFFFAOYSA-N
XLogP23.65
TPSA339.43 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002036.97
LogP ≤ 523.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 87616950
N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 88876163
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
3-[[6-(3,3-difluoropyrrolidin-1-yl)-1-[[2-[[6-(3,3-difluoropyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 90992497
3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 91558540
4-[8-amino-3-[1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
CID 123146315
N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyridin-2-yl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]pyridin-2-yl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123372998
4-[2-[2-[2-[2-[5-[2-[2-fluoro-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-2-yl]-4-(methylamino)quinazolin-7-yl]ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]ethyl]-3-[2-[2-(methylamino)quinazolin-5-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 123397507
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
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
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N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
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4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]pyridin-4-yl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 142437314

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C#Cc1ccc(NC(=O)c2cc(-c3ccnc4c3C(C)(C)C(=O)N4c3cccnc3)ccc2C(F)(F)F)nc1.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccccc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cccnc4)c3)c21.
What is the InChIKey of 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)?
The InChIKey is AAOWRTIFNUFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O2.C28H21F3N4O2.2C27H20F3N5O2/c1-4-17-7-10-23(35-15-17)36-26(38)21-14-18(8-9-22(21)29(30,31)32)20-11-13-34-25-24(20)28(2,3)27(39)37(25)19-6-5-12-33-16-19;1-27(2)23-19(10-6-11-22(23)35(25(27)37)26-32-14-7-15-33-26)17-12-13-21(28(29,30)31)20(16-17)24(36)34-18-8-4-3-5-9-18;2*1-26(2)22-18(7-3-8-21(22)35(24(26)37)25-32-12-5-13-33-25)16-9-10-20(27(28,29)30)19(14-16)23(36)34-17-6-4-11-31-15-17/h1,5-16H,2-3H3,(H,35,36,38);3-16H,1-2H3,(H,34,36);2*3-15H,1-2H3,(H,34,36).
What are the key properties of 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)?
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) has a molecular weight of 2036.97 g/mol, XLogP of 23.65, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157054447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).