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

C22H19ClFN5O — CID 122183119

IUPAC(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H19ClFN5O/c23-20-8-15(24)1-2-17(20)21(30)19-11-27-22-18(19)7-13(9-26-22)14-10-28-29(12-14)16-3-5-25-6-4-16/h1-2,7-12,16,25H,3-6H2,(H,26,27)
InChIKeyAQSFORPPQYDEMZ-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.37
Rot. Bonds4

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

(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183119) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183119
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H19ClFN5O/c23-20-8-15(24)1-2-17(20)21(30)19-11-27-22-18(19)7-13(9-26-22)14-10-28-29(12-14)16-3-5-25-6-4-16/h1-2,7-12,16,25H,3-6H2,(H,26,27)
InChIKeyAQSFORPPQYDEMZ-UHFFFAOYSA-N
XLogP4.37
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183119) is (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(F)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is AQSFORPPQYDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c23-20-8-15(24)1-2-17(20)21(30)19-11-27-22-18(19)7-13(9-26-22)14-10-28-29(12-14)16-3-5-25-6-4-16/h1-2,7-12,16,25H,3-6H2,(H,26,27).
What are the key properties of (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 423.88 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).