5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide

C26H18F2N4O3 — CID 24901683

IUPAC5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H18F2N4O3/c1-32-13-19(15-2-4-16(27)5-3-15)24(33)20(14-32)26(34)31-17-6-7-23(21(28)12-17)35-22-9-11-30-25-18(22)8-10-29-25/h2-14H,1H3,(H,29,30)(H,31,34)
InChIKeyDPHRUYVHBJQPJC-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.25
Rot. Bonds5

About 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide

5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 24901683) has the molecular formula C26H18F2N4O3 and a molecular weight of 472.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide
PubChem CID24901683
Molecular FormulaC26H18F2N4O3
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H18F2N4O3/c1-32-13-19(15-2-4-16(27)5-3-15)24(33)20(14-32)26(34)31-17-6-7-23(21(28)12-17)35-22-9-11-30-25-18(22)8-10-29-25/h2-14H,1H3,(H,29,30)(H,31,34)
InChIKeyDPHRUYVHBJQPJC-UHFFFAOYSA-N
XLogP5.25
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide (CID 24901683) is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide is Cn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide?
The InChIKey is DPHRUYVHBJQPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O3/c1-32-13-19(15-2-4-16(27)5-3-15)24(33)20(14-32)26(34)31-17-6-7-23(21(28)12-17)35-22-9-11-30-25-18(22)8-10-29-25/h2-14H,1H3,(H,29,30)(H,31,34).
What are the key properties of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide?
5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 24901683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).