[2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C31H31FN4O6 — CID 162759128

About [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 162759128) has the molecular formula C31H31FN4O6 and a molecular weight of 574.61 g/mol. Its IUPAC name is [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 162759128
• Molecular Formula: C31H31FN4O6
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.22
• IUPAC Name: [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccc(C2C(c3ccc(F)cc3)C2c2nc([C@H](C)NC(=O)c3nccc(OC)c3OC(=O)C(C)C)no2)cc1
• InChI: InChI=1S/C31H31FN4O6/c1-16(2)31(38)41-27-22(40-5)14-15-33-26(27)29(37)34-17(3)28-35-30(42-36-28)25-23(18-6-10-20(32)11-7-18)24(25)19-8-12-21(39-4)13-9-19/h6-17,23-25H,1-5H3,(H,34,37)/t17-,23?,24?,25?/m0/s1
• InChIKey: FZICZPCOLWSWRS-LNPRERFQSA-N
• XLogP: 5.34
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 162759128) is [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccc(C2C(c3ccc(F)cc3)C2c2nc([C@H](C)NC(=O)c3nccc(OC)c3OC(=O)C(C)C)no2)cc1.

What is the InChIKey of [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The InChIKey is FZICZPCOLWSWRS-LNPRERFQSA-N. The full InChI is InChI=1S/C31H31FN4O6/c1-16(2)31(38)41-27-22(40-5)14-15-33-26(27)29(37)34-17(3)28-35-30(42-36-28)25-23(18-6-10-20(32)11-7-18)24(25)19-8-12-21(39-4)13-9-19/h6-17,23-25H,1-5H3,(H,34,37)/t17-,23?,24?,25?/m0/s1.

What are the key properties of [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

[2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 574.61 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 162759128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).