tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C50H53F8N5O9 — CID 158368438

IUPACtert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)cn1
InChIInChI=1S/C25H27F4N3O4.C25H26F4N2O5/c1-24(2,3)36-23(35)32-13-16(26)10-20(32)21(33)9-8-17-11-18(19(12-31-17)22(30)34)14-4-6-15(7-5-14)25(27,28)29;1-24(2,3)36-23(35)31-13-16(26)10-20(31)21(32)9-8-17-11-18(19(12-30-17)22(33)34)14-4-6-15(7-5-14)25(27,28)29/h4-7,11-12,16,20H,8-10,13H2,1-3H3,(H2,30,34);4-7,11-12,16,20H,8-10,13H2,1-3H3,(H,33,34)/t2*16-,20+/m11/s1
InChIKeyGUHUMAJSGYAZRU-HXGZZKOMSA-N
MW1019.98 g/mol
LogP10.03
Rot. Bonds12

About tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 158368438) has the molecular formula C50H53F8N5O9 and a molecular weight of 1019.98 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID158368438
Molecular FormulaC50H53F8N5O9
Molecular Weight1019.98 g/mol
Exact Mass1019.37
IUPAC Nametert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)cn1
InChIInChI=1S/C25H27F4N3O4.C25H26F4N2O5/c1-24(2,3)36-23(35)32-13-16(26)10-20(32)21(33)9-8-17-11-18(19(12-31-17)22(30)34)14-4-6-15(7-5-14)25(27,28)29;1-24(2,3)36-23(35)31-13-16(26)10-20(31)21(32)9-8-17-11-18(19(12-30-17)22(33)34)14-4-6-15(7-5-14)25(27,28)29/h4-7,11-12,16,20H,8-10,13H2,1-3H3,(H2,30,34);4-7,11-12,16,20H,8-10,13H2,1-3H3,(H,33,34)/t2*16-,20+/m11/s1
InChIKeyGUHUMAJSGYAZRU-HXGZZKOMSA-N
XLogP10.03
TPSA199.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.98
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
(9aS)-5-oxo-4-[4-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69515642
(9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69744691
(9aS)-5-oxo-4-[4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69744742
Ethyl (9aS)-5-oxo-4-[4-({[(1R)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 86598163
Ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-5-oxo-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 86598177
4-[[[3-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118007968
Methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 118008058
4-[[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 118008146
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 158368438) is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)cn1.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is GUHUMAJSGYAZRU-HXGZZKOMSA-N. The full InChI is InChI=1S/C25H27F4N3O4.C25H26F4N2O5/c1-24(2,3)36-23(35)32-13-16(26)10-20(32)21(33)9-8-17-11-18(19(12-31-17)22(30)34)14-4-6-15(7-5-14)25(27,28)29;1-24(2,3)36-23(35)31-13-16(26)10-20(31)21(32)9-8-17-11-18(19(12-30-17)22(33)34)14-4-6-15(7-5-14)25(27,28)29/h4-7,11-12,16,20H,8-10,13H2,1-3H3,(H2,30,34);4-7,11-12,16,20H,8-10,13H2,1-3H3,(H,33,34)/t2*16-,20+/m11/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 1019.98 g/mol, XLogP of 10.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158368438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).