(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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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).