[3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid

C29H30ClF2N3O5S — CID 139345211

About [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid

[3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid (PubChem CID 139345211) has the molecular formula C29H30ClF2N3O5S and a molecular weight of 606.09 g/mol. Its IUPAC name is [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid.

Molecular Properties

• Compound Name: [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid
• PubChem CID: 139345211
• Molecular Formula: C29H30ClF2N3O5S
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.16
• IUPAC Name: [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid
• SMILES: O=C(CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(F)cccc3Cl)noc2C2CC2)c(F)c1)NCS(=O)O
• InChI: InChI=1S/C29H30ClF2N3O5S/c30-21-2-1-3-22(31)27(21)28-20(29(40-34-28)17-6-7-17)14-39-25-12-19-11-18(25)13-35(19)24-8-4-16(10-23(24)32)5-9-26(36)33-15-41(37)38/h1-4,8,10,17-19,25H,5-7,9,11-15H2,(H,33,36)(H,37,38)/t18-,19-,25+/m0/s1
• InChIKey: FLCUWYBWNPYJIX-XHNVNVPESA-N
• XLogP: 5.56
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid?

The IUPAC name of [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid (CID 139345211) is [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid.

What is the SMILES notation for [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid?

The canonical SMILES for [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid is O=C(CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(F)cccc3Cl)noc2C2CC2)c(F)c1)NCS(=O)O.

What is the InChIKey of [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid?

The InChIKey is FLCUWYBWNPYJIX-XHNVNVPESA-N. The full InChI is InChI=1S/C29H30ClF2N3O5S/c30-21-2-1-3-22(31)27(21)28-20(29(40-34-28)17-6-7-17)14-39-25-12-19-11-18(25)13-35(19)24-8-4-16(10-23(24)32)5-9-26(36)33-15-41(37)38/h1-4,8,10,17-19,25H,5-7,9,11-15H2,(H,33,36)(H,37,38)/t18-,19-,25+/m0/s1.

What are the key properties of [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid?

[3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid has a molecular weight of 606.09 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid is sourced from PubChem (CID 139345211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).