ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C33H27F2N3O3 — CID 66577723

About ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577723) has the molecular formula C33H27F2N3O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577723
• Molecular Formula: C33H27F2N3O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.20
• IUPAC Name: ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5cccc(F)c5F)n4)cc3)cc2)CC1
• InChI: InChI=1S/C33H27F2N3O3/c1-3-40-32(39)33(18-19-33)24-16-14-22(15-17-24)21-10-12-23(13-11-21)31-30(20(2)38-41-31)37-28-9-5-8-27(36-28)25-6-4-7-26(34)29(25)35/h4-17H,3,18-19H2,1-2H3,(H,36,37)
• InChIKey: BLHXVQZHYKNWBL-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577723) is ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5cccc(F)c5F)n4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is BLHXVQZHYKNWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O3/c1-3-40-32(39)33(18-19-33)24-16-14-22(15-17-24)21-10-12-23(13-11-21)31-30(20(2)38-41-31)37-28-9-5-8-27(36-28)25-6-4-7-26(34)29(25)35/h4-17H,3,18-19H2,1-2H3,(H,36,37).

What are the key properties of ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 551.59 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[[6-(2,3-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).