(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C26H17F2N3O2 — CID 58086605

IUPAC(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C26H17F2N3O2/c27-21-8-9-22(33-15-16-5-2-1-3-6-16)24(28)23(21)25(32)20-14-31-26-19(20)11-18(13-30-26)17-7-4-10-29-12-17/h1-14H,15H2,(H,30,31)
InChIKeyLYJGMIDWHKSCLL-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.71
Rot. Bonds6

About (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086605) has the molecular formula C26H17F2N3O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086605
Molecular FormulaC26H17F2N3O2
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C26H17F2N3O2/c27-21-8-9-22(33-15-16-5-2-1-3-6-16)24(28)23(21)25(32)20-14-31-26-19(20)11-18(13-30-26)17-7-4-10-29-12-17/h1-14H,15H2,(H,30,31)
InChIKeyLYJGMIDWHKSCLL-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

NG-25
CID 53340664
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
Tnik-IN-3
CID 162641720
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901682
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
1-cyclopropyl-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901685
4-fluoro-2-[(2-{[2-(propan-2-yloxy)-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218599

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086605) is (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c(F)ccc(OCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12.
What is the InChIKey of (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is LYJGMIDWHKSCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O2/c27-21-8-9-22(33-15-16-5-2-1-3-6-16)24(28)23(21)25(32)20-14-31-26-19(20)11-18(13-30-26)17-7-4-10-29-12-17/h1-14H,15H2,(H,30,31).
What are the key properties of (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 441.44 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).