2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole

C28H28FN5O3S — CID 162773065

IUPAC2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole
SMILESCC(c1cccc(N2CCNCC2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2
InChIInChI=1S/C28H28FN5O3S/c1-19(20-3-2-4-23(13-20)33-10-7-30-8-11-33)27-14-21-17-34(18-22(21)16-32-27)38(35,36)24-5-6-25(26(29)15-24)28-31-9-12-37-28/h2-6,9,12-16,19,30H,7-8,10-11,17-18H2,1H3
InChIKeyUYPNUHOLVDLYMX-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.14
Rot. Bonds6

About 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole

2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole (PubChem CID 162773065) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole
PubChem CID162773065
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole
SMILESCC(c1cccc(N2CCNCC2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2
InChIInChI=1S/C28H28FN5O3S/c1-19(20-3-2-4-23(13-20)33-10-7-30-8-11-33)27-14-21-17-34(18-22(21)16-32-27)38(35,36)24-5-6-25(26(29)15-24)28-31-9-12-37-28/h2-6,9,12-16,19,30H,7-8,10-11,17-18H2,1H3
InChIKeyUYPNUHOLVDLYMX-UHFFFAOYSA-N
XLogP4.14
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole (CID 162773065) is 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole is CC(c1cccc(N2CCNCC2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2.
What is the InChIKey of 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole?
The InChIKey is UYPNUHOLVDLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-19(20-3-2-4-23(13-20)33-10-7-30-8-11-33)27-14-21-17-34(18-22(21)16-32-27)38(35,36)24-5-6-25(26(29)15-24)28-31-9-12-37-28/h2-6,9,12-16,19,30H,7-8,10-11,17-18H2,1H3.
What are the key properties of 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole?
2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole has a molecular weight of 533.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[6-[1-(3-piperazin-1-ylphenyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 162773065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).