3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C23H23FN4OS — CID 90389093

IUPAC3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(N2CCN(C)CC2)ccc(F)c1-c1c[nH]c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C23H23FN4OS/c1-27-6-8-28(9-7-27)20-4-3-19(24)21(22(20)29-2)18-13-26-23-17(18)11-16(12-25-23)15-5-10-30-14-15/h3-5,10-14H,6-9H2,1-2H3,(H,25,26)
InChIKeySNSFVNNPIVUTRD-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.86
Rot. Bonds4

About 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90389093) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID90389093
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(N2CCN(C)CC2)ccc(F)c1-c1c[nH]c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C23H23FN4OS/c1-27-6-8-28(9-7-27)20-4-3-19(24)21(22(20)29-2)18-13-26-23-17(18)11-16(12-25-23)15-5-10-30-14-15/h3-5,10-14H,6-9H2,1-2H3,(H,25,26)
InChIKeySNSFVNNPIVUTRD-UHFFFAOYSA-N
XLogP4.86
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 172443773
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CID 172457508
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CID 170855460
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CID 15723652
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CID 25161029
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CID 66970893
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CID 68034937
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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 90389093) is 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is COc1c(N2CCN(C)CC2)ccc(F)c1-c1c[nH]c2ncc(-c3ccsc3)cc12.
What is the InChIKey of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SNSFVNNPIVUTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-27-6-8-28(9-7-27)20-4-3-19(24)21(22(20)29-2)18-13-26-23-17(18)11-16(12-25-23)15-5-10-30-14-15/h3-5,10-14H,6-9H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 422.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).