6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C49H52F8N6O10 — CID 162207729

About 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 162207729) has the molecular formula C49H52F8N6O10 and a molecular weight of 1036.97 g/mol. Its IUPAC name is 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 162207729
• Molecular Formula: C49H52F8N6O10
• Molecular Weight: 1036.97 g/mol
• Exact Mass: 1036.36
• IUPAC Name: 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1.COC(=O)c1cnc(CCC(=O)C2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C25H27F4N3O5.C24H25F4N3O5/c1-24(2,3)37-23(35)32-13-15(26)9-19(32)20(33)7-6-16-10-17(18(12-30-16)22(34)36-4)14-5-8-21(31-11-14)25(27,28)29;1-23(2,3)36-22(35)31-12-14(25)8-18(31)19(32)6-5-15-9-16(17(11-29-15)21(33)34)13-4-7-20(30-10-13)24(26,27)28/h5,8,10-12,15,19H,6-7,9,13H2,1-4H3;4,7,9-11,14,18H,5-6,8,12H2,1-3H3,(H,33,34)/t15-,19?;14-,18?/m11/s1
• InChIKey: ZSKSMPLAWQQMPZ-ATZDGBAYSA-N
• XLogP: 9.51
• TPSA: 208.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.97
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 162207729) is 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

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

The canonical SMILES for 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1.COC(=O)c1cnc(CCC(=O)C2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?

The InChIKey is ZSKSMPLAWQQMPZ-ATZDGBAYSA-N. The full InChI is InChI=1S/C25H27F4N3O5.C24H25F4N3O5/c1-24(2,3)37-23(35)32-13-15(26)9-19(32)20(33)7-6-16-10-17(18(12-30-16)22(34)36-4)14-5-8-21(31-11-14)25(27,28)29;1-23(2,3)36-22(35)31-12-14(25)8-18(31)19(32)6-5-15-9-16(17(11-29-15)21(33)34)13-4-7-20(30-10-13)24(26,27)28/h5,8,10-12,15,19H,6-7,9,13H2,1-4H3;4,7,9-11,14,18H,5-6,8,12H2,1-3H3,(H,33,34)/t15-,19?;14-,18?/m11/s1.

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

6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1036.97 g/mol, XLogP of 9.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 162207729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).