1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C21H20F2N4O6 — CID 24788498

About 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 24788498) has the molecular formula C21H20F2N4O6 and a molecular weight of 462.41 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 24788498
• Molecular Formula: C21H20F2N4O6
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.14
• IUPAC Name: 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)O)CC3)cc2F)ccn1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C21H20F2N4O6/c22-13-9-16(14(23)8-15(13)25-18(29)21(3-4-21)19(30)31)33-12-1-5-24-17(7-12)26-20(32)27-6-2-11(28)10-27/h1,5,7-9,11,28H,2-4,6,10H2,(H,25,29)(H,30,31)(H,24,26,32)/t11-/m1/s1
• InChIKey: RZPIPEZDNYCVFW-LLVKDONJSA-N
• XLogP: 2.55
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 24788498) is 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is RZPIPEZDNYCVFW-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F2N4O6/c22-13-9-16(14(23)8-15(13)25-18(29)21(3-4-21)19(30)31)33-12-1-5-24-17(7-12)26-20(32)27-6-2-11(28)10-27/h1,5,7-9,11,28H,2-4,6,10H2,(H,25,29)(H,30,31)(H,24,26,32)/t11-/m1/s1.

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

1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 462.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,5-difluoro-4-[[2-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24788498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).