N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane

C49H59Br2ClN14O4 — CID 143833325

IUPACN-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane
SMILESCC.Cc1cncc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCN(C(=O)C[C@@H]5CCCN5)CC4)c23)c1.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C24H28BrN7O2.C23H25BrClN7O2.C2H6/c1-15-9-16(12-26-11-15)24(34)30-19-14-29-23-21(19)22(18(25)13-28-23)32-7-5-31(6-8-32)20(33)10-17-3-2-4-27-17;24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;1-2/h9,11-14,17,27H,2-8,10H2,1H3,(H,28,29)(H,30,34);8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1-2H3/t17-;16-;/m00./s1
InChIKeyWPDAYTFSLGJSCT-GGJYKSOCSA-N
MW1103.37 g/mol
LogP7.51
Rot. Bonds10

About N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane

N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane (PubChem CID 143833325) has the molecular formula C49H59Br2ClN14O4 and a molecular weight of 1103.37 g/mol. Its IUPAC name is N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane
PubChem CID143833325
Molecular FormulaC49H59Br2ClN14O4
Molecular Weight1103.37 g/mol
Exact Mass1100.29
IUPAC NameN-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane
SMILESCC.Cc1cncc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCN(C(=O)C[C@@H]5CCCN5)CC4)c23)c1.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12)c1cncc(Cl)c1
InChIInChI=1S/C24H28BrN7O2.C23H25BrClN7O2.C2H6/c1-15-9-16(12-26-11-15)24(34)30-19-14-29-23-21(19)22(18(25)13-28-23)32-7-5-31(6-8-32)20(33)10-17-3-2-4-27-17;24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;1-2/h9,11-14,17,27H,2-8,10H2,1H3,(H,28,29)(H,30,34);8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1-2H3/t17-;16-;/m00./s1
InChIKeyWPDAYTFSLGJSCT-GGJYKSOCSA-N
XLogP7.51
TPSA212.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.37
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane with MolForge

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Related Compounds

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 157141055
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 157628126
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 157957750
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 158360343
2-[[5-chloro-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[5-chloro-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;molecular hydrogen
CID 158864899
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-2-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-methylpyrazole-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-2-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 160167958
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluorobenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methylbenzamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide;N-[4-(3-aminopyridin-1-ium-1-yl)-5-bromo-3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-chlorobenzamide
CID 160508465
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;N-[5-bromo-4-[(3R)-3-ethylpiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 160705464
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(3,3,3-trifluoropropylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-prop-2-ynylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide;molecular hydrogen
CID 161049990
2-[[5-chloro-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[5-chloro-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-5-carboxamide;molecular hydrogen
CID 162059041
2-(5-bromo-3-pyridinyl)-2-methylpropanenitrile;2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide;(4,4-difluoropiperidin-1-yl)-[1-[5-(2-isocyanopropan-2-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 165007407
N-(5-bromo-4-(4-(3-(isopropylamino)propanoyl)piperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide
CID 44198125

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane?
The IUPAC name of N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane (CID 143833325) is N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane?
The canonical SMILES for N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane is CC.Cc1cncc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCN(C(=O)C[C@@H]5CCCN5)CC4)c23)c1.O=C(Nc1c[nH]c2ncc(Br)c(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12)c1cncc(Cl)c1.
What is the InChIKey of N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane?
The InChIKey is WPDAYTFSLGJSCT-GGJYKSOCSA-N. The full InChI is InChI=1S/C24H28BrN7O2.C23H25BrClN7O2.C2H6/c1-15-9-16(12-26-11-15)24(34)30-19-14-29-23-21(19)22(18(25)13-28-23)32-7-5-31(6-8-32)20(33)10-17-3-2-4-27-17;24-17-12-28-22-20(18(13-29-22)30-23(34)14-8-15(25)11-26-10-14)21(17)32-6-4-31(5-7-32)19(33)9-16-2-1-3-27-16;1-2/h9,11-14,17,27H,2-8,10H2,1H3,(H,28,29)(H,30,34);8,10-13,16,27H,1-7,9H2,(H,28,29)(H,30,34);1-2H3/t17-;16-;/m00./s1.
What are the key properties of N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane?
N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane has a molecular weight of 1103.37 g/mol, XLogP of 7.51, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;N-[5-bromo-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyridine-3-carboxamide;ethane is sourced from PubChem (CID 143833325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).