[(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

C30H32ClFN6O3 — CID 156736229

About [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone

[(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 156736229) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
• PubChem CID: 156736229
• Molecular Formula: C30H32ClFN6O3
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.22
• IUPAC Name: [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3Cl)C[C@H]2CC)c(-c2ocnc2CCN)n1
• InChI: InChI=1S/C30H32ClFN6O3/c1-3-20-17-37(30(39)21-8-7-19(32)16-23(21)31)14-15-38(20)26-10-9-24(22-6-5-13-34-29(22)40-4-2)36-27(26)28-25(11-12-33)35-18-41-28/h5-10,13,16,18,20H,3-4,11-12,14-15,17,33H2,1-2H3/t20-/m1/s1
• InChIKey: MLJCPEZXBRZXJH-HXUWFJFHSA-N
• XLogP: 5.23
• TPSA: 110.61 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	579.08
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?

The IUPAC name of [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 156736229) is [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

What is the SMILES notation for [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?

The canonical SMILES for [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3Cl)C[C@H]2CC)c(-c2ocnc2CCN)n1.

What is the InChIKey of [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?

The InChIKey is MLJCPEZXBRZXJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-3-20-17-37(30(39)21-8-7-19(32)16-23(21)31)14-15-38(20)26-10-9-24(22-6-5-13-34-29(22)40-4-2)36-27(26)28-25(11-12-33)35-18-41-28/h5-10,13,16,18,20H,3-4,11-12,14-15,17,33H2,1-2H3/t20-/m1/s1.

What are the key properties of [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone?

[(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 579.08 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 156736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).