5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one

C27H25F2N3O3 — CID 90449037

IUPAC5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)COC4=O)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C27H25F2N3O3/c1-15-24(16(2)35-31-15)19-10-23-25(30-11-19)22(18-3-4-21-20(9-18)14-34-26(21)33)13-32(23)12-17-5-7-27(28,29)8-6-17/h3-4,9-11,13,17H,5-8,12,14H2,1-2H3
InChIKeyBMBQACISHBROKO-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.47
Rot. Bonds4

About 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one

5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one (PubChem CID 90449037) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one
PubChem CID90449037
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)COC4=O)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C27H25F2N3O3/c1-15-24(16(2)35-31-15)19-10-23-25(30-11-19)22(18-3-4-21-20(9-18)14-34-26(21)33)13-32(23)12-17-5-7-27(28,29)8-6-17/h3-4,9-11,13,17H,5-8,12,14H2,1-2H3
InChIKeyBMBQACISHBROKO-UHFFFAOYSA-N
XLogP6.47
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one (CID 90449037) is 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one is Cc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)COC4=O)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is BMBQACISHBROKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-15-24(16(2)35-31-15)19-10-23-25(30-11-19)22(18-3-4-21-20(9-18)14-34-26(21)33)13-32(23)12-17-5-7-27(28,29)8-6-17/h3-4,9-11,13,17H,5-8,12,14H2,1-2H3.
What are the key properties of 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one?
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 477.51 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 90449037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).