methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C24H26F4N4O5 — CID 122439605

About methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 122439605) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.49 g/mol. Its IUPAC name is methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 122439605
• Molecular Formula: C24H26F4N4O5
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.18
• IUPAC Name: methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-16(25)8-20(32)31(13-33)11-15-7-18(29-10-17(15)21(34)36-4)14-5-6-19(30-9-14)24(26,27)28/h5-7,9-10,13,16,20H,8,11-12H2,1-4H3/t16-,20+/m0/s1
• InChIKey: WROUGQVOGXWQPT-OXJNMPFZSA-N
• XLogP: 4.21
• TPSA: 101.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 122439605) is methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is WROUGQVOGXWQPT-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-16(25)8-20(32)31(13-33)11-15-7-18(29-10-17(15)21(34)36-4)14-5-6-19(30-9-14)24(26,27)28/h5-7,9-10,13,16,20H,8,11-12H2,1-4H3/t16-,20+/m0/s1.

What are the key properties of methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?

methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 122439605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).