4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide

C27H21FN4O2 — CID 127037244

IUPAC4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
SMILESCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c(C)c1
InChIInChI=1S/C27H21FN4O2/c1-16-3-5-20(17(2)13-16)18-7-10-29-23(14-18)27(33)32-19-4-6-25(22(28)15-19)34-24-9-12-31-26-21(24)8-11-30-26/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyACTUCQNQVFCHOO-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.43
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide

4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide (PubChem CID 127037244) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
PubChem CID127037244
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
SMILESCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c(C)c1
InChIInChI=1S/C27H21FN4O2/c1-16-3-5-20(17(2)13-16)18-7-10-29-23(14-18)27(33)32-19-4-6-25(22(28)15-19)34-24-9-12-31-26-21(24)8-11-30-26/h3-15H,1-2H3,(H,30,31)(H,32,33)
InChIKeyACTUCQNQVFCHOO-UHFFFAOYSA-N
XLogP6.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide (CID 127037244) is 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide is Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide?
The InChIKey is ACTUCQNQVFCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-16-3-5-20(17(2)13-16)18-7-10-29-23(14-18)27(33)32-19-4-6-25(22(28)15-19)34-24-9-12-31-26-21(24)8-11-30-26/h3-15H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide?
4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 127037244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).