2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate

C30H30Cl2FN3O4 — CID 138485845

IUPAC2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C30H30Cl2FN3O4/c1-16(2)14-40-30(38)18-8-9-25(24(33)10-18)35-19-11-20(29(35)37)27(12-19)39-15-26-21(17-6-7-17)13-34-36(26)28-22(31)4-3-5-23(28)32/h3-5,8-10,13,16-17,19-20,27H,6-7,11-12,14-15H2,1-2H3/t19-,20+,27+/m0/s1
InChIKeyFCJTZKLLDGJCCX-ASHZAFPQSA-N
MW586.49 g/mol
LogP6.72
Rot. Bonds9

About 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate

2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate (PubChem CID 138485845) has the molecular formula C30H30Cl2FN3O4 and a molecular weight of 586.49 g/mol. Its IUPAC name is 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
PubChem CID138485845
Molecular FormulaC30H30Cl2FN3O4
Molecular Weight586.49 g/mol
Exact Mass585.16
IUPAC Name2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C30H30Cl2FN3O4/c1-16(2)14-40-30(38)18-8-9-25(24(33)10-18)35-19-11-20(29(35)37)27(12-19)39-15-26-21(17-6-7-17)13-34-36(26)28-22(31)4-3-5-23(28)32/h3-5,8-10,13,16-17,19-20,27H,6-7,11-12,14-15H2,1-2H3/t19-,20+,27+/m0/s1
InChIKeyFCJTZKLLDGJCCX-ASHZAFPQSA-N
XLogP6.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The IUPAC name of 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate (CID 138485845) is 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate.
What is the SMILES notation for 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The canonical SMILES for 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate is CC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)c(F)c1.
What is the InChIKey of 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The InChIKey is FCJTZKLLDGJCCX-ASHZAFPQSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O4/c1-16(2)14-40-30(38)18-8-9-25(24(33)10-18)35-19-11-20(29(35)37)27(12-19)39-15-26-21(17-6-7-17)13-34-36(26)28-22(31)4-3-5-23(28)32/h3-5,8-10,13,16-17,19-20,27H,6-7,11-12,14-15H2,1-2H3/t19-,20+,27+/m0/s1.
What are the key properties of 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate has a molecular weight of 586.49 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate is sourced from PubChem (CID 138485845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).