6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline

C30H20F2N6O2S — CID 141370361

IUPAC6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline
SMILESCC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)nc21
InChIInChI=1S/C30H20F2N6O2S/c1-18(27-23(31)14-24-21(28(27)32)11-7-13-33-24)37-17-35-29-30(37)36-25(15-34-29)22-16-38(26-12-6-5-10-20(22)26)41(39,40)19-8-3-2-4-9-19/h2-18H,1H3
InChIKeyAQDTWRGLVDKQPB-UHFFFAOYSA-N
MW566.59 g/mol
LogP6.12
Rot. Bonds5

About 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline

6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline (PubChem CID 141370361) has the molecular formula C30H20F2N6O2S and a molecular weight of 566.59 g/mol. Its IUPAC name is 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline.

Molecular Properties

Compound Name6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline
PubChem CID141370361
Molecular FormulaC30H20F2N6O2S
Molecular Weight566.59 g/mol
Exact Mass566.13
IUPAC Name6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline
SMILESCC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)nc21
InChIInChI=1S/C30H20F2N6O2S/c1-18(27-23(31)14-24-21(28(27)32)11-7-13-33-24)37-17-35-29-30(37)36-25(15-34-29)22-16-38(26-12-6-5-10-20(22)26)41(39,40)19-8-3-2-4-9-19/h2-18H,1H3
InChIKeyAQDTWRGLVDKQPB-UHFFFAOYSA-N
XLogP6.12
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline?
The IUPAC name of 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline (CID 141370361) is 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline.
What is the SMILES notation for 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline?
The canonical SMILES for 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline is CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)nc21.
What is the InChIKey of 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline?
The InChIKey is AQDTWRGLVDKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N6O2S/c1-18(27-23(31)14-24-21(28(27)32)11-7-13-33-24)37-17-35-29-30(37)36-25(15-34-29)22-16-38(26-12-6-5-10-20(22)26)41(39,40)19-8-3-2-4-9-19/h2-18H,1H3.
What are the key properties of 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline?
6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline has a molecular weight of 566.59 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-[1-(benzenesulfonyl)indol-3-yl]imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline is sourced from PubChem (CID 141370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).