2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide

C23H20FN5O2 — CID 139208164

IUPAC2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide
SMILESN#Cc1cnc2[nH]c(C3=CC4CN(CC(N)=O)CC4C3)cc2c1-c1cc(F)ccc1O
InChIInChI=1S/C23H20FN5O2/c24-16-1-2-20(30)17(5-16)22-15(7-25)8-27-23-18(22)6-19(28-23)12-3-13-9-29(11-21(26)31)10-14(13)4-12/h1-3,5-6,8,13-14,30H,4,9-11H2,(H2,26,31)(H,27,28)
InChIKeyXNLJEQAIRJEBFU-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.77
Rot. Bonds4

About 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide

2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide (PubChem CID 139208164) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide
PubChem CID139208164
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide
SMILESN#Cc1cnc2[nH]c(C3=CC4CN(CC(N)=O)CC4C3)cc2c1-c1cc(F)ccc1O
InChIInChI=1S/C23H20FN5O2/c24-16-1-2-20(30)17(5-16)22-15(7-25)8-27-23-18(22)6-19(28-23)12-3-13-9-29(11-21(26)31)10-14(13)4-12/h1-3,5-6,8,13-14,30H,4,9-11H2,(H2,26,31)(H,27,28)
InChIKeyXNLJEQAIRJEBFU-UHFFFAOYSA-N
XLogP2.77
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide (CID 139208164) is 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide is N#Cc1cnc2[nH]c(C3=CC4CN(CC(N)=O)CC4C3)cc2c1-c1cc(F)ccc1O.
What is the InChIKey of 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide?
The InChIKey is XNLJEQAIRJEBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-16-1-2-20(30)17(5-16)22-15(7-25)8-27-23-18(22)6-19(28-23)12-3-13-9-29(11-21(26)31)10-14(13)4-12/h1-3,5-6,8,13-14,30H,4,9-11H2,(H2,26,31)(H,27,28).
What are the key properties of 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide?
2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-cyano-4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 139208164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).