methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C33H35F4N3O7 — CID 123599552

About methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 123599552) has the molecular formula C33H35F4N3O7 and a molecular weight of 661.65 g/mol. Its IUPAC name is methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 123599552
• Molecular Formula: C33H35F4N3O7
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.24
• IUPAC Name: methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: COC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1
• InChI: InChI=1S/C33H35F4N3O7/c1-32(2,3)47-31(43)40-28(30(42)45-5)20-14-24(18-6-9-21(34)10-7-18)39-25(15-20)23(33(35,36)37)17-38-29(41)19-8-13-26(27(16-19)44-4)46-22-11-12-22/h6-10,13-16,22-23,28H,11-12,17H2,1-5H3,(H,38,41)(H,40,43)
• InChIKey: LFJQBKHNODFLBZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 123599552) is methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)cc2)nc(C(CNC(=O)c2ccc(OC3CC3)c(OC)c2)C(F)(F)F)c1.

What is the InChIKey of methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is LFJQBKHNODFLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N3O7/c1-32(2,3)47-31(43)40-28(30(42)45-5)20-14-24(18-6-9-21(34)10-7-18)39-25(15-20)23(33(35,36)37)17-38-29(41)19-8-13-26(27(16-19)44-4)46-22-11-12-22/h6-10,13-16,22-23,28H,11-12,17H2,1-5H3,(H,38,41)(H,40,43).

What are the key properties of methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 661.65 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 123599552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).