2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine

C23H22ClFN4S — CID 67014049

IUPAC2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine
SMILESFc1ccc(CN2CCN(Cc3cc4cnccc4[nH]3)CC2)cc1-c1ccc(Cl)s1
InChIInChI=1S/C23H22ClFN4S/c24-23-4-3-22(30-23)19-11-16(1-2-20(19)25)14-28-7-9-29(10-8-28)15-18-12-17-13-26-6-5-21(17)27-18/h1-6,11-13,27H,7-10,14-15H2
InChIKeyMZMJCKOFVQPPSQ-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.40
Rot. Bonds5

About 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine

2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 67014049) has the molecular formula C23H22ClFN4S and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID67014049
Molecular FormulaC23H22ClFN4S
Molecular Weight440.98 g/mol
Exact Mass440.12
IUPAC Name2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine
SMILESFc1ccc(CN2CCN(Cc3cc4cnccc4[nH]3)CC2)cc1-c1ccc(Cl)s1
InChIInChI=1S/C23H22ClFN4S/c24-23-4-3-22(30-23)19-11-16(1-2-20(19)25)14-28-7-9-29(10-8-28)15-18-12-17-13-26-6-5-21(17)27-18/h1-6,11-13,27H,7-10,14-15H2
InChIKeyMZMJCKOFVQPPSQ-UHFFFAOYSA-N
XLogP5.40
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine (CID 67014049) is 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine is Fc1ccc(CN2CCN(Cc3cc4cnccc4[nH]3)CC2)cc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is MZMJCKOFVQPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4S/c24-23-4-3-22(30-23)19-11-16(1-2-20(19)25)14-28-7-9-29(10-8-28)15-18-12-17-13-26-6-5-21(17)27-18/h1-6,11-13,27H,7-10,14-15H2.
What are the key properties of 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine?
2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 440.98 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 67014049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).