4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde

C42H40Cl2F2N8O2 — CID 159284848

IUPAC4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
SMILESCC/N=C(/C=C(N)CCc1ccc(F)cc1)C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H20ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21;1-2-17-14(10-18)9-13(16-17)8-5-11-3-6-12(15)7-4-11;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-7,9-12H,2,5,8,24H2,1H3,(H,26,27);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10)/b16-10?,25-19-;;
InChIKeySLUMFRWLZRCFCO-XPFOISAVSA-N
MW797.74 g/mol
LogP9.33
Rot. Bonds12

About 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde

4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde (PubChem CID 159284848) has the molecular formula C42H40Cl2F2N8O2 and a molecular weight of 797.74 g/mol. Its IUPAC name is 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
PubChem CID159284848
Molecular FormulaC42H40Cl2F2N8O2
Molecular Weight797.74 g/mol
Exact Mass796.26
IUPAC Name4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
SMILESCC/N=C(/C=C(N)CCc1ccc(F)cc1)C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H20ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21;1-2-17-14(10-18)9-13(16-17)8-5-11-3-6-12(15)7-4-11;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-7,9-12H,2,5,8,24H2,1H3,(H,26,27);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10)/b16-10?,25-19-;;
InChIKeySLUMFRWLZRCFCO-XPFOISAVSA-N
XLogP9.33
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.74
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde with MolForge

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Related Compounds

(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052455
2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445983
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642861
N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 138491176
(2-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183106
(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183119
(3-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183114
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-ethyl-5-(4-fluoro-benzylamino)-2H-pyrazol-3-yl]-methanone
CID 24954284
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 58086658
(4-chloro-2-fluorophenyl)-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 58087487
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone
CID 58442157

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The IUPAC name of 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde (CID 159284848) is 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde is CC/N=C(/C=C(N)CCc1ccc(F)cc1)C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The InChIKey is SLUMFRWLZRCFCO-XPFOISAVSA-N. The full InChI is InChI=1S/C21H20ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21;1-2-17-14(10-18)9-13(16-17)8-5-11-3-6-12(15)7-4-11;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-7,9-12H,2,5,8,24H2,1H3,(H,26,27);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10)/b16-10?,25-19-;;.
What are the key properties of 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde has a molecular weight of 797.74 g/mol, XLogP of 9.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-one;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 159284848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).