5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole

C29H24F2N4O2 — CID 143073338

IUPAC5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole
SMILESC=C/C=C(\C=C/COc1ccccc1)c1cc(Cn2ccc3nc(C4C=CC=C(F)C4F)nc-3c2)on1
InChIInChI=1S/C29H24F2N4O2/c1-2-8-20(9-7-16-36-21-10-4-3-5-11-21)26-17-22(37-34-26)18-35-15-14-25-27(19-35)33-29(32-25)23-12-6-13-24(30)28(23)31/h2-15,17,19,23,28H,1,16,18H2/b9-7-,20-8+
InChIKeyNVYKNKDESGEFDD-IYINNFOMSA-N
MW498.53 g/mol
LogP6.47
Rot. Bonds9

About 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole

5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole (PubChem CID 143073338) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole
PubChem CID143073338
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole
SMILESC=C/C=C(\C=C/COc1ccccc1)c1cc(Cn2ccc3nc(C4C=CC=C(F)C4F)nc-3c2)on1
InChIInChI=1S/C29H24F2N4O2/c1-2-8-20(9-7-16-36-21-10-4-3-5-11-21)26-17-22(37-34-26)18-35-15-14-25-27(19-35)33-29(32-25)23-12-6-13-24(30)28(23)31/h2-15,17,19,23,28H,1,16,18H2/b9-7-,20-8+
InChIKeyNVYKNKDESGEFDD-IYINNFOMSA-N
XLogP6.47
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole?
The IUPAC name of 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole (CID 143073338) is 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole is C=C/C=C(\C=C/COc1ccccc1)c1cc(Cn2ccc3nc(C4C=CC=C(F)C4F)nc-3c2)on1.
What is the InChIKey of 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole?
The InChIKey is NVYKNKDESGEFDD-IYINNFOMSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c1-2-8-20(9-7-16-36-21-10-4-3-5-11-21)26-17-22(37-34-26)18-35-15-14-25-27(19-35)33-29(32-25)23-12-6-13-24(30)28(23)31/h2-15,17,19,23,28H,1,16,18H2/b9-7-,20-8+.
What are the key properties of 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole?
5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole has a molecular weight of 498.53 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5,6-difluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-c]pyridin-5-yl]methyl]-3-[(3E,5Z)-7-phenoxyhepta-1,3,5-trien-4-yl]-1,2-oxazole is sourced from PubChem (CID 143073338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).