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

C20H17ClFN5O — CID 24954284

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone
SMILESCCn1nc(NCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H17ClFN5O/c1-2-27-17(8-18(26-27)23-9-12-3-5-14(22)6-4-12)19(28)16-11-25-20-15(16)7-13(21)10-24-20/h3-8,10-11H,2,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyHCUQKCSOOBIUOP-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.41
Rot. Bonds6

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

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone (PubChem CID 24954284) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone
PubChem CID24954284
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone
SMILESCCn1nc(NCc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H17ClFN5O/c1-2-27-17(8-18(26-27)23-9-12-3-5-14(22)6-4-12)19(28)16-11-25-20-15(16)7-13(21)10-24-20/h3-8,10-11H,2,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyHCUQKCSOOBIUOP-UHFFFAOYSA-N
XLogP4.41
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
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
4-[2-[[(1R)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 156015358
5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449145
4-chloro-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415037
1-[(2-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42933348

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone (CID 24954284) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone is CCn1nc(NCc2ccc(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-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone?
The InChIKey is HCUQKCSOOBIUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-2-27-17(8-18(26-27)23-9-12-3-5-14(22)6-4-12)19(28)16-11-25-20-15(16)7-13(21)10-24-20/h3-8,10-11H,2,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone has a molecular weight of 397.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-fluorophenyl)methylamino]pyrazol-5-yl]methanone is sourced from PubChem (CID 24954284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).