5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline

C29H20F2N8 — CID 141456382

IUPAC5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1cnc2ncc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C29H20F2N8/c1-16(26-23(30)8-24-21(27(26)31)7-18(10-33-24)19-11-36-38(2)14-19)39-15-35-28-29(39)37-25(13-34-28)22-12-32-9-17-5-3-4-6-20(17)22/h3-16H,1-2H3
InChIKeyZDURAYZMFAYVLG-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.88
Rot. Bonds4

About 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline

5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456382) has the molecular formula C29H20F2N8 and a molecular weight of 518.53 g/mol. Its IUPAC name is 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456382
Molecular FormulaC29H20F2N8
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Name5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1cnc2ncc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C29H20F2N8/c1-16(26-23(30)8-24-21(27(26)31)7-18(10-33-24)19-11-36-38(2)14-19)39-15-35-28-29(39)37-25(13-34-28)22-12-32-9-17-5-3-4-6-20(17)22/h3-16H,1-2H3
InChIKeyZDURAYZMFAYVLG-UHFFFAOYSA-N
XLogP5.88
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline (CID 141456382) is 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1cnc2ncc(-c3cncc4ccccc34)nc21.
What is the InChIKey of 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is ZDURAYZMFAYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N8/c1-16(26-23(30)8-24-21(27(26)31)7-18(10-33-24)19-11-36-38(2)14-19)39-15-35-28-29(39)37-25(13-34-28)22-12-32-9-17-5-3-4-6-20(17)22/h3-16H,1-2H3.
What are the key properties of 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 518.53 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-[1-(5-isoquinolin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).