4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide

C26H18F2N4O2 — CID 130234892

IUPAC4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)Nc4cc5ccc4o5)c4c(F)cccc43)c(F)c2)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-12-17(11-29-31)15-5-6-16(21(28)9-15)13-32-14-19(25-20(27)3-2-4-23(25)32)26(33)30-22-10-18-7-8-24(22)34-18/h2-12,14H,13H2,1H3,(H,30,33)
InChIKeyDFEYMUHZJZUOCN-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.80
Rot. Bonds5

About 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide

4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide (PubChem CID 130234892) has the molecular formula C26H18F2N4O2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide
PubChem CID130234892
Molecular FormulaC26H18F2N4O2
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)Nc4cc5ccc4o5)c4c(F)cccc43)c(F)c2)cn1
InChIInChI=1S/C26H18F2N4O2/c1-31-12-17(11-29-31)15-5-6-16(21(28)9-15)13-32-14-19(25-20(27)3-2-4-23(25)32)26(33)30-22-10-18-7-8-24(22)34-18/h2-12,14H,13H2,1H3,(H,30,33)
InChIKeyDFEYMUHZJZUOCN-UHFFFAOYSA-N
XLogP5.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide?
The IUPAC name of 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide (CID 130234892) is 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide.
What is the SMILES notation for 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide?
The canonical SMILES for 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide is Cn1cc(-c2ccc(Cn3cc(C(=O)Nc4cc5ccc4o5)c4c(F)cccc43)c(F)c2)cn1.
What is the InChIKey of 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide?
The InChIKey is DFEYMUHZJZUOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2/c1-31-12-17(11-29-31)15-5-6-16(21(28)9-15)13-32-14-19(25-20(27)3-2-4-23(25)32)26(33)30-22-10-18-7-8-24(22)34-18/h2-12,14H,13H2,1H3,(H,30,33).
What are the key properties of 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide?
4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)indole-3-carboxamide is sourced from PubChem (CID 130234892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).