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

C19H15ClFN5O — CID 141359874

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone
SMILESCCn1nc(Nc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H15ClFN5O/c1-2-26-16(8-17(25-26)24-13-5-3-12(21)4-6-13)18(27)15-10-23-19-14(15)7-11(20)9-22-19/h3-10H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyPVBXKPVPAZKXFL-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.55
Rot. Bonds5

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

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone (PubChem CID 141359874) has the molecular formula C19H15ClFN5O and a molecular weight of 383.81 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone
PubChem CID141359874
Molecular FormulaC19H15ClFN5O
Molecular Weight383.81 g/mol
Exact Mass383.09
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone
SMILESCCn1nc(Nc2ccc(F)cc2)cc1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H15ClFN5O/c1-2-26-16(8-17(25-26)24-13-5-3-12(21)4-6-13)18(27)15-10-23-19-14(15)7-11(20)9-22-19/h3-10H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyPVBXKPVPAZKXFL-UHFFFAOYSA-N
XLogP4.55
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
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CID 90064299
3,4-Dichloro-2-(1-methylpyrazol-4-yl)-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
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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
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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
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone (CID 141359874) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone is CCn1nc(Nc2ccc(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-fluoroanilino)pyrazol-5-yl]methanone?
The InChIKey is PVBXKPVPAZKXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O/c1-2-26-16(8-17(25-26)24-13-5-3-12(21)4-6-13)18(27)15-10-23-19-14(15)7-11(20)9-22-19/h3-10H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1-ethyl-3-(4-fluoroanilino)pyrazol-5-yl]methanone has a molecular weight of 383.81 g/mol, XLogP of 4.55, 5 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-fluoroanilino)pyrazol-5-yl]methanone is sourced from PubChem (CID 141359874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).