propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate

C33H34F2N6O8 — CID 138694601

About propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate

propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 138694601) has the molecular formula C33H34F2N6O8 and a molecular weight of 680.67 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
• PubChem CID: 138694601
• Molecular Formula: C33H34F2N6O8
• Molecular Weight: 680.67 g/mol
• Exact Mass: 680.24
• IUPAC Name: propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
• SMILES: CC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1
• InChI: InChI=1S/C33H34F2N6O8/c1-18(2)47-32(45)48-30(43)20-8-10-22(11-9-20)41-16-23(26(39-41)27(34)35)37-28(42)24-17-46-29(38-24)21-12-13-36-25(14-21)40(15-19-6-7-19)31(44)49-33(3,4)5/h8-14,16-19,27H,6-7,15H2,1-5H3,(H,37,42)
• InChIKey: YILSFAVVBODOOW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 167.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?

The IUPAC name of propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate (CID 138694601) is propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate.

What is the SMILES notation for propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?

The canonical SMILES for propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate is CC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5)C(=O)OC(C)(C)C)c4)n3)c(C(F)F)n2)cc1.

What is the InChIKey of propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?

The InChIKey is YILSFAVVBODOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O8/c1-18(2)47-32(45)48-30(43)20-8-10-22(11-9-20)41-16-23(26(39-41)27(34)35)37-28(42)24-17-46-29(38-24)21-12-13-36-25(14-21)40(15-19-6-7-19)31(44)49-33(3,4)5/h8-14,16-19,27H,6-7,15H2,1-5H3,(H,37,42).

What are the key properties of propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?

propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 680.67 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyl 4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 138694601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).