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

C26H19FN4O3 — CID 127036431

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-19-5-2-16(3-6-19)17-8-11-28-22(14-17)26(32)31-18-4-7-24(21(27)15-18)34-23-10-13-30-25-20(23)9-12-29-25/h2-15H,1H3,(H,29,30)(H,31,32)
InChIKeyHGPSJZWRKFEKMJ-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.82
Rot. Bonds6

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

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 127036431) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide
PubChem CID127036431
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-19-5-2-16(3-6-19)17-8-11-28-22(14-17)26(32)31-18-4-7-24(21(27)15-18)34-23-10-13-30-25-20(23)9-12-29-25/h2-15H,1H3,(H,29,30)(H,31,32)
InChIKeyHGPSJZWRKFEKMJ-UHFFFAOYSA-N
XLogP5.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide (CID 127036431) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide is COc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide?
The InChIKey is HGPSJZWRKFEKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-33-19-5-2-16(3-6-19)17-8-11-28-22(14-17)26(32)31-18-4-7-24(21(27)15-18)34-23-10-13-30-25-20(23)9-12-29-25/h2-15H,1H3,(H,29,30)(H,31,32).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 127036431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).