benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate

C28H26F2N4O6 — CID 59459706

About benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate

benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 59459706) has the molecular formula C28H26F2N4O6 and a molecular weight of 552.53 g/mol. Its IUPAC name is benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate
• PubChem CID: 59459706
• Molecular Formula: C28H26F2N4O6
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate
• SMILES: O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)OCc4ccccc4)CC3)cc2F)ccn1)N1CC[C@H](O)C1
• InChI: InChI=1S/C28H26F2N4O6/c29-20-14-23(40-19-6-10-31-24(12-19)33-27(38)34-11-7-18(35)15-34)21(30)13-22(20)32-25(36)28(8-9-28)26(37)39-16-17-4-2-1-3-5-17/h1-6,10,12-14,18,35H,7-9,11,15-16H2,(H,32,36)(H,31,33,38)/t18-/m0/s1
• InChIKey: ZYZILGQXMLTLLW-SFHVURJKSA-N
• XLogP: 4.21
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate?

The IUPAC name of benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 59459706) is benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate.

What is the SMILES notation for benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate?

The canonical SMILES for benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate is O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)OCc4ccccc4)CC3)cc2F)ccn1)N1CC[C@H](O)C1.

What is the InChIKey of benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate?

The InChIKey is ZYZILGQXMLTLLW-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F2N4O6/c29-20-14-23(40-19-6-10-31-24(12-19)33-27(38)34-11-7-18(35)15-34)21(30)13-22(20)32-25(36)28(8-9-28)26(37)39-16-17-4-2-1-3-5-17/h1-6,10,12-14,18,35H,7-9,11,15-16H2,(H,32,36)(H,31,33,38)/t18-/m0/s1.

What are the key properties of benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate?

benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 552.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59459706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).