2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide

C25H19F4N5O3 — CID 24959459

IUPAC2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(N)=O)c2c1=O
InChIInChI=1S/C25H19F4N5O3/c1-32-9-8-18-19(12-33(13-21(30)35)22(18)23(32)36)24(37,25(27,28)29)15-2-7-20-14(10-15)11-31-34(20)17-5-3-16(26)4-6-17/h2-12,37H,13H2,1H3,(H2,30,35)
InChIKeyGVFMJRAMXIVBGA-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.10
Rot. Bonds5

About 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide

2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide (PubChem CID 24959459) has the molecular formula C25H19F4N5O3 and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound Name2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide
PubChem CID24959459
Molecular FormulaC25H19F4N5O3
Molecular Weight513.45 g/mol
Exact Mass513.14
IUPAC Name2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(N)=O)c2c1=O
InChIInChI=1S/C25H19F4N5O3/c1-32-9-8-18-19(12-33(13-21(30)35)22(18)23(32)36)24(37,25(27,28)29)15-2-7-20-14(10-15)11-31-34(20)17-5-3-16(26)4-6-17/h2-12,37H,13H2,1H3,(H2,30,35)
InChIKeyGVFMJRAMXIVBGA-UHFFFAOYSA-N
XLogP3.10
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide?
The IUPAC name of 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide (CID 24959459) is 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide.
What is the SMILES notation for 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide?
The canonical SMILES for 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide is Cn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(N)=O)c2c1=O.
What is the InChIKey of 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide?
The InChIKey is GVFMJRAMXIVBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O3/c1-32-9-8-18-19(12-33(13-21(30)35)22(18)23(32)36)24(37,25(27,28)29)15-2-7-20-14(10-15)11-31-34(20)17-5-3-16(26)4-6-17/h2-12,37H,13H2,1H3,(H2,30,35).
What are the key properties of 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide?
2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide has a molecular weight of 513.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-7-oxo-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 24959459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).