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

C27H25FN4O5S — CID 146446521

IUPAC[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]methanol
SMILESCN1CC(Oc2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)C1
InChIInChI=1S/C27H25FN4O5S/c1-31-15-21(16-31)37-20-4-2-3-17(9-20)26(33)25-10-18-13-32(14-19(18)12-30-25)38(34,35)22-5-6-23(24(28)11-22)27-29-7-8-36-27/h2-12,21,26,33H,13-16H2,1H3
InChIKeyHTCNAVCWYFEGTP-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.35
Rot. Bonds7

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

[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]methanol (PubChem CID 146446521) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 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-(1-methylazetidin-3-yl)oxyphenyl]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-(1-methylazetidin-3-yl)oxyphenyl]methanol
PubChem CID146446521
Molecular FormulaC27H25FN4O5S
Molecular Weight536.59 g/mol
Exact Mass536.15
IUPAC Name[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]methanol
SMILESCN1CC(Oc2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)C1
InChIInChI=1S/C27H25FN4O5S/c1-31-15-21(16-31)37-20-4-2-3-17(9-20)26(33)25-10-18-13-32(14-19(18)12-30-25)38(34,35)22-5-6-23(24(28)11-22)27-29-7-8-36-27/h2-12,21,26,33H,13-16H2,1H3
InChIKeyHTCNAVCWYFEGTP-UHFFFAOYSA-N
XLogP3.35
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]methanol with MolForge

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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-(1-methylazetidin-3-yl)oxyphenyl]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-(1-methylazetidin-3-yl)oxyphenyl]methanol (CID 146446521) is [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]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-(1-methylazetidin-3-yl)oxyphenyl]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-(1-methylazetidin-3-yl)oxyphenyl]methanol is CN1CC(Oc2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)C1.
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-(1-methylazetidin-3-yl)oxyphenyl]methanol?
The InChIKey is HTCNAVCWYFEGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-31-15-21(16-31)37-20-4-2-3-17(9-20)26(33)25-10-18-13-32(14-19(18)12-30-25)38(34,35)22-5-6-23(24(28)11-22)27-29-7-8-36-27/h2-12,21,26,33H,13-16H2,1H3.
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-(1-methylazetidin-3-yl)oxyphenyl]methanol?
[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(1-methylazetidin-3-yl)oxyphenyl]methanol has a molecular weight of 536.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 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-(1-methylazetidin-3-yl)oxyphenyl]methanol is sourced from PubChem (CID 146446521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).