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

C27H27F2N3O3 — CID 90426615

IUPACmethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1
InChIInChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3/h4-7,13-15,18H,8-12H2,1-3H3
InChIKeyJZDRERHFXHYPGV-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.45
Rot. Bonds5

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

methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (PubChem CID 90426615) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
PubChem CID90426615
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Namemethyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1
InChIInChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3/h4-7,13-15,18H,8-12H2,1-3H3
InChIKeyJZDRERHFXHYPGV-UHFFFAOYSA-N
XLogP6.45
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (CID 90426615) is methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is COC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1.
What is the InChIKey of methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?
The InChIKey is JZDRERHFXHYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3/h4-7,13-15,18H,8-12H2,1-3H3.
What are the key properties of methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?
methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate has a molecular weight of 479.53 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is sourced from PubChem (CID 90426615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).