ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate

C28H28F3N3O3 — CID 118059466

IUPACethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1
InChIInChI=1S/C28H28F3N3O3/c1-4-36-27(35)19-5-6-24(23(29)13-19)34-15-21(11-18-7-9-28(30,31)10-8-18)22-12-20(14-32-26(22)34)25-16(2)33-37-17(25)3/h5-6,12-15,18H,4,7-11H2,1-3H3
InChIKeyGLQWVDJKVPSSFD-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.98
Rot. Bonds6

About ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate

ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate (PubChem CID 118059466) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate
PubChem CID118059466
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Nameethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1
InChIInChI=1S/C28H28F3N3O3/c1-4-36-27(35)19-5-6-24(23(29)13-19)34-15-21(11-18-7-9-28(30,31)10-8-18)22-12-20(14-32-26(22)34)25-16(2)33-37-17(25)3/h5-6,12-15,18H,4,7-11H2,1-3H3
InChIKeyGLQWVDJKVPSSFD-UHFFFAOYSA-N
XLogP6.98
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate (CID 118059466) is ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)c(F)c1.
What is the InChIKey of ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate?
The InChIKey is GLQWVDJKVPSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-4-36-27(35)19-5-6-24(23(29)13-19)34-15-21(11-18-7-9-28(30,31)10-8-18)22-12-20(14-32-26(22)34)25-16(2)33-37-17(25)3/h5-6,12-15,18H,4,7-11H2,1-3H3.
What are the key properties of ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate?
ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate has a molecular weight of 511.54 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 118059466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).