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

C29H31F2N3O3 — CID 118059438

IUPACpropan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)OC(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H31F2N3O3/c1-17(2)36-28(35)22-7-5-21(6-8-22)24-16-34(15-20-9-11-29(30,31)12-10-20)25-13-23(14-32-27(24)25)26-18(3)33-37-19(26)4/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3
InChIKeyQFZNISOEHYBACQ-UHFFFAOYSA-N
MW507.58 g/mol
LogP7.37
Rot. Bonds6

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

propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059438) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059438
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Namepropan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)OC(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H31F2N3O3/c1-17(2)36-28(35)22-7-5-21(6-8-22)24-16-34(15-20-9-11-29(30,31)12-10-20)25-13-23(14-32-27(24)25)26-18(3)33-37-19(26)4/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3
InChIKeyQFZNISOEHYBACQ-UHFFFAOYSA-N
XLogP7.37
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059438) is propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)OC(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is QFZNISOEHYBACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c1-17(2)36-28(35)22-7-5-21(6-8-22)24-16-34(15-20-9-11-29(30,31)12-10-20)25-13-23(14-32-27(24)25)26-18(3)33-37-19(26)4/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3.
What are the key properties of propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 507.58 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).