[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

C25H23FN4OS — CID 143839408

IUPAC[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C25H23FN4OS/c1-17-9-10-18(26)16-21(17)32-25-22(24(31)29-14-12-27-13-15-29)23-20(8-5-11-28-23)30(25)19-6-3-2-4-7-19/h2-11,16,27H,12-15H2,1H3
InChIKeyZVDPOBGMWPXHFW-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.67
Rot. Bonds4

About [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 143839408) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID143839408
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C25H23FN4OS/c1-17-9-10-18(26)16-21(17)32-25-22(24(31)29-14-12-27-13-15-29)23-20(8-5-11-28-23)30(25)19-6-3-2-4-7-19/h2-11,16,27H,12-15H2,1H3
InChIKeyZVDPOBGMWPXHFW-UHFFFAOYSA-N
XLogP4.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluorophenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678780
[2-(5-fluoro-2-methylphenoxy)-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone;dihydrochloride
CID 66922340
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56678526
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 53346499
[2-(5-fluoro-2-methylphenoxy)-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52946960
[2-(5-fluoro-2-methylphenoxy)-6-methylsulfinyl-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 143839412
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920499
2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
CID 66922159
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 86651085

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 143839408) is [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1.
What is the InChIKey of [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is ZVDPOBGMWPXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-17-9-10-18(26)16-21(17)32-25-22(24(31)29-14-12-27-13-15-29)23-20(8-5-11-28-23)30(25)19-6-3-2-4-7-19/h2-11,16,27H,12-15H2,1H3.
What are the key properties of [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 446.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylphenyl)sulfanyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 143839408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).