4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide

C33H28N4O4 — CID 71678863

IUPAC4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
SMILESN#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NCCc5cccnc5)cc4)oc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H28N4O4/c34-20-26-18-25(7-8-30(26)40-27-11-16-39-17-12-27)28-10-15-36-29-19-31(41-32(28)29)23-3-5-24(6-4-23)33(38)37-14-9-22-2-1-13-35-21-22/h1-8,10,13,15,18-19,21,27H,9,11-12,14,16-17H2,(H,37,38)
InChIKeyNJFPZMSKOQETEB-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.96
Rot. Bonds8

About 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide

4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 71678863) has the molecular formula C33H28N4O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID71678863
Molecular FormulaC33H28N4O4
Molecular Weight544.61 g/mol
Exact Mass544.21
IUPAC Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
SMILESN#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NCCc5cccnc5)cc4)oc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H28N4O4/c34-20-26-18-25(7-8-30(26)40-27-11-16-39-17-12-27)28-10-15-36-29-19-31(41-32(28)29)23-3-5-24(6-4-23)33(38)37-14-9-22-2-1-13-35-21-22/h1-8,10,13,15,18-19,21,27H,9,11-12,14,16-17H2,(H,37,38)
InChIKeyNJFPZMSKOQETEB-UHFFFAOYSA-N
XLogP5.96
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide (CID 71678863) is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide is N#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NCCc5cccnc5)cc4)oc23)ccc1OC1CCOCC1.
What is the InChIKey of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is NJFPZMSKOQETEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4/c34-20-26-18-25(7-8-30(26)40-27-11-16-39-17-12-27)28-10-15-36-29-19-31(41-32(28)29)23-3-5-24(6-4-23)33(38)37-14-9-22-2-1-13-35-21-22/h1-8,10,13,15,18-19,21,27H,9,11-12,14,16-17H2,(H,37,38).
What are the key properties of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide?
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 544.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 71678863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).