1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine

C18H19FN4O2S — CID 44611535

IUPAC1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine
SMILESC[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1
InChIInChI=1S/C18H19FN4O2S/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1
InChIKeyAMPBACOZKXYSIR-ZDUSSCGKSA-N
MW374.44 g/mol
LogP2.21
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine

1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine (PubChem CID 44611535) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine
PubChem CID44611535
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine
SMILESC[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1
InChIInChI=1S/C18H19FN4O2S/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1
InChIKeyAMPBACOZKXYSIR-ZDUSSCGKSA-N
XLogP2.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine (CID 44611535) is 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine is C[C@H]1CN(c2cn(S(=O)(=O)c3ccccc3F)c3cccnc23)CCN1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is AMPBACOZKXYSIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-13-11-22(10-9-20-13)16-12-23(15-6-4-8-21-18(15)16)26(24,25)17-7-3-2-5-14(17)19/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine?
1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 374.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 44611535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).