5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

C32H37FN6OS — CID 135489256

IUPAC5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESFc1ccc(N2CCN(Cc3cc4[nH]nc(-c5cc6ccc(OCCCN7CCCCC7)cc6[nH]5)c4s3)CC2)cc1
InChIInChI=1S/C32H37FN6OS/c33-24-6-8-25(9-7-24)39-16-14-38(15-17-39)22-27-21-30-32(41-27)31(36-35-30)29-19-23-5-10-26(20-28(23)34-29)40-18-4-13-37-11-2-1-3-12-37/h5-10,19-21,34H,1-4,11-18,22H2,(H,35,36)
InChIKeyYFPAFQFOHZODPG-UHFFFAOYSA-N
MW572.75 g/mol
LogP6.49
Rot. Bonds9

About 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (PubChem CID 135489256) has the molecular formula C32H37FN6OS and a molecular weight of 572.75 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
PubChem CID135489256
Molecular FormulaC32H37FN6OS
Molecular Weight572.75 g/mol
Exact Mass572.27
IUPAC Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESFc1ccc(N2CCN(Cc3cc4[nH]nc(-c5cc6ccc(OCCCN7CCCCC7)cc6[nH]5)c4s3)CC2)cc1
InChIInChI=1S/C32H37FN6OS/c33-24-6-8-25(9-7-24)39-16-14-38(15-17-39)22-27-21-30-32(41-27)31(36-35-30)29-19-23-5-10-26(20-28(23)34-29)40-18-4-13-37-11-2-1-3-12-37/h5-10,19-21,34H,1-4,11-18,22H2,(H,35,36)
InChIKeyYFPAFQFOHZODPG-UHFFFAOYSA-N
XLogP6.49
TPSA63.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (CID 135489256) is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The canonical SMILES for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is Fc1ccc(N2CCN(Cc3cc4[nH]nc(-c5cc6ccc(OCCCN7CCCCC7)cc6[nH]5)c4s3)CC2)cc1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The InChIKey is YFPAFQFOHZODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6OS/c33-24-6-8-25(9-7-24)39-16-14-38(15-17-39)22-27-21-30-32(41-27)31(36-35-30)29-19-23-5-10-26(20-28(23)34-29)40-18-4-13-37-11-2-1-3-12-37/h5-10,19-21,34H,1-4,11-18,22H2,(H,35,36).
What are the key properties of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole has a molecular weight of 572.75 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is sourced from PubChem (CID 135489256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).