3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine

C20H17Cl2FN6S — CID 118988691

IUPAC3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine
SMILESFc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C20H17Cl2FN6S/c21-15-1-2-16(23)17(22)18(15)30-20-14-7-11(8-25-19(14)27-28-20)12-9-26-29(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24H,3-6H2,(H,25,27,28)
InChIKeyFCLVBOUURHAHBG-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.34
Rot. Bonds4

About 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine

3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine (PubChem CID 118988691) has the molecular formula C20H17Cl2FN6S and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine
PubChem CID118988691
Molecular FormulaC20H17Cl2FN6S
Molecular Weight463.37 g/mol
Exact Mass462.06
IUPAC Name3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine
SMILESFc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIInChI=1S/C20H17Cl2FN6S/c21-15-1-2-16(23)17(22)18(15)30-20-14-7-11(8-25-19(14)27-28-20)12-9-26-29(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24H,3-6H2,(H,25,27,28)
InChIKeyFCLVBOUURHAHBG-UHFFFAOYSA-N
XLogP5.34
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine (CID 118988691) is 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine is Fc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is FCLVBOUURHAHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN6S/c21-15-1-2-16(23)17(22)18(15)30-20-14-7-11(8-25-19(14)27-28-20)12-9-26-29(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24H,3-6H2,(H,25,27,28).
What are the key properties of 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine?
3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 463.37 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3-fluorophenyl)sulfanyl-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 118988691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).