ASKQPVCZLXYLKZ-QCTRAFQOSA-N

C₂₀H₂₇F₄N₃O₃ — CID 126721727

About ASKQPVCZLXYLKZ-QCTRAFQOSA-N

ASKQPVCZLXYLKZ-QCTRAFQOSA-N (PubChem CID 126721727) has the molecular formula C₂₀H₂₇F₄N₃O₃ and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: ASKQPVCZLXYLKZ-QCTRAFQOSA-N
• PubChem CID: 126721727
• Molecular Formula: C₂₀H₂₇F₄N₃O₃
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.20
• IUPAC Name: (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1
• InChI: InChI=1S/C20H27F4N3O3/c1-11-7-16(25-9-11)17(28)26-10-12-8-15(21)19(27-18(12)29-2)30-14-5-3-13(4-6-14)20(22,23)24/h8,11,13-14,16,25H,3-7,9-10H2,1-2H3,(H,26,28)/t11-,13?,14?,16+/m1/s1
• InChIKey: ASKQPVCZLXYLKZ-QCTRAFQOSA-N
• XLogP: 3.34
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ASKQPVCZLXYLKZ-QCTRAFQOSA-N?

The IUPAC name of ASKQPVCZLXYLKZ-QCTRAFQOSA-N (CID 126721727) is (2S,4R)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for ASKQPVCZLXYLKZ-QCTRAFQOSA-N?

The canonical SMILES for ASKQPVCZLXYLKZ-QCTRAFQOSA-N is COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1C[C@@H](C)CN1.

What is the InChIKey of ASKQPVCZLXYLKZ-QCTRAFQOSA-N?

The InChIKey is ASKQPVCZLXYLKZ-QCTRAFQOSA-N. The full InChI is InChI=1S/C20H27F4N3O3/c1-11-7-16(25-9-11)17(28)26-10-12-8-15(21)19(27-18(12)29-2)30-14-5-3-13(4-6-14)20(22,23)24/h8,11,13-14,16,25H,3-7,9-10H2,1-2H3,(H,26,28)/t11-,13?,14?,16+/m1/s1.

What are the key properties of ASKQPVCZLXYLKZ-QCTRAFQOSA-N?

ASKQPVCZLXYLKZ-QCTRAFQOSA-N has a molecular weight of 433.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ASKQPVCZLXYLKZ-QCTRAFQOSA-N is sourced from PubChem (CID 126721727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126721727 — identifiers, structure, computed properties (public domain)

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