methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C28H28ClF2N3O5 — CID 67983364

IUPACmethyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)cc1Cl
InChIInChI=1S/C28H28ClF2N3O5/c1-36-27(35)20-13-32-24(12-22(20)29)34-16-8-9-17(34)11-18(10-16)37-14-21-25(33-39-26(21)15-6-7-15)19-4-2-3-5-23(19)38-28(30)31/h2-5,12-13,15-18,28H,6-11,14H2,1H3
InChIKeyRUHPZGQSJRAYNF-UHFFFAOYSA-N
MW560.00 g/mol
LogP6.37
Rot. Bonds9

About methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 67983364) has the molecular formula C28H28ClF2N3O5 and a molecular weight of 560.00 g/mol. Its IUPAC name is methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
PubChem CID67983364
Molecular FormulaC28H28ClF2N3O5
Molecular Weight560.00 g/mol
Exact Mass559.17
IUPAC Namemethyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)cc1Cl
InChIInChI=1S/C28H28ClF2N3O5/c1-36-27(35)20-13-32-24(12-22(20)29)34-16-8-9-17(34)11-18(10-16)37-14-21-25(33-39-26(21)15-6-7-15)19-4-2-3-5-23(19)38-28(30)31/h2-5,12-13,15-18,28H,6-11,14H2,1H3
InChIKeyRUHPZGQSJRAYNF-UHFFFAOYSA-N
XLogP6.37
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.00
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 67983364) is methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)cc1Cl.
What is the InChIKey of methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The InChIKey is RUHPZGQSJRAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O5/c1-36-27(35)20-13-32-24(12-22(20)29)34-16-8-9-17(34)11-18(10-16)37-14-21-25(33-39-26(21)15-6-7-15)19-4-2-3-5-23(19)38-28(30)31/h2-5,12-13,15-18,28H,6-11,14H2,1H3.
What are the key properties of methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 560.00 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-[3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67983364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).