[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

C23H13F5N4O4 — CID 118093913

IUPAC[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(-c2ccc3[nH]cnc3c2Oc2ccc(F)cc2F)c2ccn(OC(=O)C(F)(F)F)c2c1=O
InChIInChI=1S/C23H13F5N4O4/c1-31-9-14(12-6-7-32(19(12)21(31)33)36-22(34)23(26,27)28)13-3-4-16-18(30-10-29-16)20(13)35-17-5-2-11(24)8-15(17)25/h2-10H,1H3,(H,29,30)
InChIKeyGHDNUOCNEWOLFX-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.47
Rot. Bonds4

About [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118093913) has the molecular formula C23H13F5N4O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID118093913
Molecular FormulaC23H13F5N4O4
Molecular Weight504.37 g/mol
Exact Mass504.09
IUPAC Name[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(-c2ccc3[nH]cnc3c2Oc2ccc(F)cc2F)c2ccn(OC(=O)C(F)(F)F)c2c1=O
InChIInChI=1S/C23H13F5N4O4/c1-31-9-14(12-6-7-32(19(12)21(31)33)36-22(34)23(26,27)28)13-3-4-16-18(30-10-29-16)20(13)35-17-5-2-11(24)8-15(17)25/h2-10H,1H3,(H,29,30)
InChIKeyGHDNUOCNEWOLFX-UHFFFAOYSA-N
XLogP4.47
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 118093913) is [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is Cn1cc(-c2ccc3[nH]cnc3c2Oc2ccc(F)cc2F)c2ccn(OC(=O)C(F)(F)F)c2c1=O.
What is the InChIKey of [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GHDNUOCNEWOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5N4O4/c1-31-9-14(12-6-7-32(19(12)21(31)33)36-22(34)23(26,27)28)13-3-4-16-18(30-10-29-16)20(13)35-17-5-2-11(24)8-15(17)25/h2-10H,1H3,(H,29,30).
What are the key properties of [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
[4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 504.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,4-difluorophenoxy)-1H-benzimidazol-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118093913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).