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

C49H52F8N6O10 — CID 160775374

IUPAC4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F4N3O5.C24H25F4N3O5/c1-24(2,3)37-23(35)32-13-16(26)10-19(32)20(33)7-5-14-9-18(30-12-17(14)22(34)36-4)15-6-8-21(31-11-15)25(27,28)29;1-23(2,3)36-22(35)31-12-15(25)9-18(31)19(32)6-4-13-8-17(29-11-16(13)21(33)34)14-5-7-20(30-10-14)24(26,27)28/h6,8-9,11-12,16,19H,5,7,10,13H2,1-4H3;5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t16-,19+;15-,18+/m11/s1
InChIKeyRZWJSHUDNCPQCM-NXIRREKLSA-N
MW1036.97 g/mol
LogP9.51
Rot. Bonds12

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

4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 160775374) has the molecular formula C49H52F8N6O10 and a molecular weight of 1036.97 g/mol. Its IUPAC name is 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID160775374
Molecular FormulaC49H52F8N6O10
Molecular Weight1036.97 g/mol
Exact Mass1036.36
IUPAC Name4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27F4N3O5.C24H25F4N3O5/c1-24(2,3)37-23(35)32-13-16(26)10-19(32)20(33)7-5-14-9-18(30-12-17(14)22(34)36-4)15-6-8-21(31-11-15)25(27,28)29;1-23(2,3)36-22(35)31-12-15(25)9-18(31)19(32)6-4-13-8-17(29-11-16(13)21(33)34)14-5-7-20(30-10-14)24(26,27)28/h6,8-9,11-12,16,19H,5,7,10,13H2,1-4H3;5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t16-,19+;15-,18+/m11/s1
InChIKeyRZWJSHUDNCPQCM-NXIRREKLSA-N
XLogP9.51
TPSA208.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.97
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

benzoic acid (S)-1-[1-(4,6-dimethyl-5'-trifluoromethyl-[2,3']bipyridinyl-5-carbonyl)-piperidin-4-yl]-pyrrolidin-2-ylmethyl ester
CID 66901608
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Methyl 6-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 118008286
6-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008350
6-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008352
4-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008627
4-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008628
methyl 6-([[(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
CID 118019859
6-([[(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylic acid
CID 118019867
methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
CID 118019876
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
methyl 4-([[(2R,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
CID 122439606

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 160775374) is 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is RZWJSHUDNCPQCM-NXIRREKLSA-N. The full InChI is InChI=1S/C25H27F4N3O5.C24H25F4N3O5/c1-24(2,3)37-23(35)32-13-16(26)10-19(32)20(33)7-5-14-9-18(30-12-17(14)22(34)36-4)15-6-8-21(31-11-15)25(27,28)29;1-23(2,3)36-22(35)31-12-15(25)9-18(31)19(32)6-4-13-8-17(29-11-16(13)21(33)34)14-5-7-20(30-10-14)24(26,27)28/h6,8-9,11-12,16,19H,5,7,10,13H2,1-4H3;5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t16-,19+;15-,18+/m11/s1.
What are the key properties of 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[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 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 160775374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).