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

C30H28ClFN4O5 — CID 162759012

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

[2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 162759012) has the molecular formula C30H28ClFN4O5 and a molecular weight of 579.03 g/mol. Its IUPAC name is [2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)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-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 162759012
• Molecular Formula: C30H28ClFN4O5
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.17
• IUPAC Name: [2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)c2noc(C3C(c4ccc(F)cc4)C3c3ccc(Cl)cc3)n2)c1OC(=O)C(C)C
• InChI: InChI=1S/C30H28ClFN4O5/c1-15(2)30(38)40-26-21(39-4)13-14-33-25(26)28(37)34-16(3)27-35-29(41-36-27)24-22(17-5-9-19(31)10-6-17)23(24)18-7-11-20(32)12-8-18/h5-16,22-24H,1-4H3,(H,34,37)/t16-,22?,23?,24?/m0/s1
• InChIKey: YVRAZPMZWJKRNJ-JEUJOKJRSA-N
• XLogP: 5.98
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)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-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 162759012) is [2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)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-chlorophenyl)-3-(4-fluorophenyl)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-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)c2noc(C3C(c4ccc(F)cc4)C3c3ccc(Cl)cc3)n2)c1OC(=O)C(C)C.

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

The InChIKey is YVRAZPMZWJKRNJ-JEUJOKJRSA-N. The full InChI is InChI=1S/C30H28ClFN4O5/c1-15(2)30(38)40-26-21(39-4)13-14-33-25(26)28(37)34-16(3)27-35-29(41-36-27)24-22(17-5-9-19(31)10-6-17)23(24)18-7-11-20(32)12-8-18/h5-16,22-24H,1-4H3,(H,34,37)/t16-,22?,23?,24?/m0/s1.

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

[2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 579.03 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 162759012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).