5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde

C42H38Cl2F2N8O2 — CID 159351379

IUPAC5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
SMILESCCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H18ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-27-19(10-16(26-27)8-5-13-3-6-15(23)7-4-13)20(28)18-12-25-21-17(18)9-14(22)11-24-21;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,2,5,8H2,1H3,(H,24,25);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10)
InChIKeyLHJHRNOYACAIFS-UHFFFAOYSA-N
MW795.72 g/mol
LogP9.44
Rot. Bonds11

About 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde

5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde (PubChem CID 159351379) has the molecular formula C42H38Cl2F2N8O2 and a molecular weight of 795.72 g/mol. Its IUPAC name is 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
PubChem CID159351379
Molecular FormulaC42H38Cl2F2N8O2
Molecular Weight795.72 g/mol
Exact Mass794.25
IUPAC Name5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde
SMILESCCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1
InChIInChI=1S/C21H18ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-27-19(10-16(26-27)8-5-13-3-6-15(23)7-4-13)20(28)18-12-25-21-17(18)9-14(22)11-24-21;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,2,5,8H2,1H3,(H,24,25);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10)
InChIKeyLHJHRNOYACAIFS-UHFFFAOYSA-N
XLogP9.44
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.72
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;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
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CID 126642861
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CID 122183119
(3-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183114
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CID 24954284
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 58086658
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone
CID 58442157
2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445926
2-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123372975
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone
CID 141359874
3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)propan-1-one
CID 161109697
11-(2-Chloro-6-fluorophenyl)-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 164586003

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde (CID 159351379) is 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde is CCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12.CCn1nc(CCc2ccc(F)cc2)cc1C=O.Clc1cnc2[nH]ccc2c1.
What is the InChIKey of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
The InChIKey is LHJHRNOYACAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O.C14H15FN2O.C7H5ClN2/c1-2-27-19(10-16(26-27)8-5-13-3-6-15(23)7-4-13)20(28)18-12-25-21-17(18)9-14(22)11-24-21;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,2,5,8H2,1H3,(H,24,25);3-4,6-7,9-10H,2,5,8H2,1H3;1-4H,(H,9,10).
What are the key properties of 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde?
5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde has a molecular weight of 795.72 g/mol, XLogP of 9.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone;1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 159351379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).