fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate

C32H36Cl2FN3O3 — CID 142545448

About fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate

fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate (PubChem CID 142545448) has the molecular formula C32H36Cl2FN3O3 and a molecular weight of 600.56 g/mol. Its IUPAC name is fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate
• PubChem CID: 142545448
• Molecular Formula: C32H36Cl2FN3O3
• Molecular Weight: 600.56 g/mol
• Exact Mass: 599.21
• IUPAC Name: fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate
• SMILES: CF.COC(=O)C1CC(c2ccc(N3CC4CC3CC4OCc3c(C4CC4)cnn3-c3c(Cl)cccc3Cl)cc2)C1
• InChI: InChI=1S/C31H33Cl2N3O3.CH3F/c1-38-31(37)21-11-20(12-21)18-7-9-23(10-8-18)35-16-22-13-24(35)14-29(22)39-17-28-25(19-5-6-19)15-34-36(28)30-26(32)3-2-4-27(30)33;1-2/h2-4,7-10,15,19-22,24,29H,5-6,11-14,16-17H2,1H3;1H3
• InChIKey: GRCQZCNCWDQCBU-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate?

The IUPAC name of fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate (CID 142545448) is fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate.

What is the SMILES notation for fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate?

The canonical SMILES for fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate is CF.COC(=O)C1CC(c2ccc(N3CC4CC3CC4OCc3c(C4CC4)cnn3-c3c(Cl)cccc3Cl)cc2)C1.

What is the InChIKey of fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate?

The InChIKey is GRCQZCNCWDQCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3.CH3F/c1-38-31(37)21-11-20(12-21)18-7-9-23(10-8-18)35-16-22-13-24(35)14-29(22)39-17-28-25(19-5-6-19)15-34-36(28)30-26(32)3-2-4-27(30)33;1-2/h2-4,7-10,15,19-22,24,29H,5-6,11-14,16-17H2,1H3;1H3.

What are the key properties of fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate?

fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 600.56 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 142545448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).