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

C21H18ClFN4O — CID 58442157

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone
SMILESCCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H18ClFN4O/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/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,24,25)
InChIKeyITUOCXGUEXIZDO-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.59
Rot. Bonds6

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

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone (PubChem CID 58442157) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone
PubChem CID58442157
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone
SMILESCCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H18ClFN4O/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/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,24,25)
InChIKeyITUOCXGUEXIZDO-UHFFFAOYSA-N
XLogP4.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-Chloro-1-Methyl-1h-Indazol-3-Yl)-N-(Propan-2-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71279939
(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-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064299
3,4-Dichloro-2-(1-methylpyrazol-4-yl)-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 137636417
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3H-imidazo[4,5-c]pyridin-2-yl)methanone
CID 10178250
N-tert-butyl-2-(6-chloro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279444
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051332
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
3-(5-chloro-2-ethylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 73055651
4-(5-chloro-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-3-carboxamide
CID 73057136
3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 90035164
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064111

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone (CID 58442157) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone is CCn1nc(CCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone?
The InChIKey is ITUOCXGUEXIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/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/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,24,25).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone has a molecular weight of 396.85 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[2-(4-fluorophenyl)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 58442157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).