2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane

C45H57ClF2N4O6S — CID 159784929

About 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane

2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane (PubChem CID 159784929) has the molecular formula C45H57ClF2N4O6S and a molecular weight of 855.49 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane.

Molecular Properties

• Compound Name: 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane
• PubChem CID: 159784929
• Molecular Formula: C45H57ClF2N4O6S
• Molecular Weight: 855.49 g/mol
• Exact Mass: 854.37
• IUPAC Name: 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane
• SMILES: C.CN(C(=O)C(=O)c1cc2ccc(Cl)cc2s1)[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1.CN[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1
• InChI: InChI=1S/C27H28ClFN2O4S.C17H25FN2O2.CH4/c1-30(27(34)26(33)24-13-16-4-6-18(28)14-23(16)36-24)21(15-31-10-2-3-11-31)25(32)17-5-9-22(20(29)12-17)35-19-7-8-19;1-19-15(11-20-8-2-3-9-20)17(21)12-4-7-16(14(18)10-12)22-13-5-6-13;/h4-6,9,12-14,19,21,25,32H,2-3,7-8,10-11,15H2,1H3;4,7,10,13,15,17,19,21H,2-3,5-6,8-9,11H2,1H3;1H4/t21-,25-;15-,17-;/m11./s1
• InChIKey: NHVGSBFMACRZGH-IMEOOBRHSA-N
• XLogP: 7.79
• TPSA: 114.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.49
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane?

The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane (CID 159784929) is 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane.

What is the SMILES notation for 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane?

The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane is C.CN(C(=O)C(=O)c1cc2ccc(Cl)cc2s1)[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1.CN[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1.

What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane?

The InChIKey is NHVGSBFMACRZGH-IMEOOBRHSA-N. The full InChI is InChI=1S/C27H28ClFN2O4S.C17H25FN2O2.CH4/c1-30(27(34)26(33)24-13-16-4-6-18(28)14-23(16)36-24)21(15-31-10-2-3-11-31)25(32)17-5-9-22(20(29)12-17)35-19-7-8-19;1-19-15(11-20-8-2-3-9-20)17(21)12-4-7-16(14(18)10-12)22-13-5-6-13;/h4-6,9,12-14,19,21,25,32H,2-3,7-8,10-11,15H2,1H3;4,7,10,13,15,17,19,21H,2-3,5-6,8-9,11H2,1H3;1H4/t21-,25-;15-,17-;/m11./s1.

What are the key properties of 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane?

2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane has a molecular weight of 855.49 g/mol, XLogP of 7.79, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane is sourced from PubChem (CID 159784929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).