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

C27H26FN5O4S — CID 146446513

IUPAC[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H26FN5O4S/c28-24-14-22(4-5-23(24)27-30-8-11-37-27)38(35,36)33-16-19-13-25(31-15-20(19)17-33)26(34)18-2-1-3-21(12-18)32-9-6-29-7-10-32/h1-5,8,11-15,26,29,34H,6-7,9-10,16-17H2
InChIKeyHAEVTSQPBFZEOI-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.07
Rot. Bonds6

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

[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (PubChem CID 146446513) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.

Molecular Properties

Compound Name[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
PubChem CID146446513
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H26FN5O4S/c28-24-14-22(4-5-23(24)27-30-8-11-37-27)38(35,36)33-16-19-13-25(31-15-20(19)17-33)26(34)18-2-1-3-21(12-18)32-9-6-29-7-10-32/h1-5,8,11-15,26,29,34H,6-7,9-10,16-17H2
InChIKeyHAEVTSQPBFZEOI-UHFFFAOYSA-N
XLogP3.07
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The IUPAC name of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (CID 146446513) is [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.
What is the SMILES notation for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The canonical SMILES for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1.
What is the InChIKey of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The InChIKey is HAEVTSQPBFZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c28-24-14-22(4-5-23(24)27-30-8-11-37-27)38(35,36)33-16-19-13-25(31-15-20(19)17-33)26(34)18-2-1-3-21(12-18)32-9-6-29-7-10-32/h1-5,8,11-15,26,29,34H,6-7,9-10,16-17H2.
What are the key properties of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol has a molecular weight of 535.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is sourced from PubChem (CID 146446513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).