(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid

C58H60Cl2F4N6O8 — CID 159627569

About (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid (PubChem CID 159627569) has the molecular formula C58H60Cl2F4N6O8 and a molecular weight of 1116.05 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid
• PubChem CID: 159627569
• Molecular Formula: C58H60Cl2F4N6O8
• Molecular Weight: 1116.05 g/mol
• Exact Mass: 1114.38
• IUPAC Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid
• SMILES: N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(=O)c1ccc(-c2ccc(F)cc2)cn1.O=C(O)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
• InChI: InChI=1S/C29H29ClFN3O4.C16H23ClN2O2.C13H8F3NO2/c30-23-15-19(6-12-26(23)38-22-9-10-22)27(35)25(17-34-13-1-2-14-34)33-29(37)28(36)24-11-5-20(16-32-24)18-3-7-21(31)8-4-18;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19;14-10-4-1-8(2-5-10)9-3-6-11(17-7-9)13(15,16)12(18)19/h3-8,11-12,15-16,22,25,27,35H,1-2,9-10,13-14,17H2,(H,33,37);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2;1-7H,(H,18,19)/t25-,27-;14-,16-;/m11./s1
• InChIKey: MORTWRQXEFQDJM-FMLMZEBSSA-N
• XLogP: 9.98
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.05
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid?

The IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid (CID 159627569) is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid.

What is the SMILES notation for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid?

The canonical SMILES for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid is N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(=O)c1ccc(-c2ccc(F)cc2)cn1.O=C(O)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1.

What is the InChIKey of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid?

The InChIKey is MORTWRQXEFQDJM-FMLMZEBSSA-N. The full InChI is InChI=1S/C29H29ClFN3O4.C16H23ClN2O2.C13H8F3NO2/c30-23-15-19(6-12-26(23)38-22-9-10-22)27(35)25(17-34-13-1-2-14-34)33-29(37)28(36)24-11-5-20(16-32-24)18-3-7-21(31)8-4-18;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19;14-10-4-1-8(2-5-10)9-3-6-11(17-7-9)13(15,16)12(18)19/h3-8,11-12,15-16,22,25,27,35H,1-2,9-10,13-14,17H2,(H,33,37);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2;1-7H,(H,18,19)/t25-,27-;14-,16-;/m11./s1.

What are the key properties of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid?

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid has a molecular weight of 1116.05 g/mol, XLogP of 9.98, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide;2,2-difluoro-2-[5-(4-fluorophenyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 159627569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).