tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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

C48H51F8N7O9 — CID 157179564

IUPACtert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C24H26F4N4O4.C24H25F4N3O5/c1-23(2,3)36-22(35)32-12-15(25)9-18(32)19(33)6-4-13-8-17(30-11-16(13)21(29)34)14-5-7-20(31-10-14)24(26,27)28;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/h5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H2,29,34);5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t2*15-,18+/m11/s1
InChIKeyAOKJKBCPNVRUSR-ZJFCGFEMSA-N
MW1021.96 g/mol
LogP8.82
Rot. Bonds12

About tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 (PubChem CID 157179564) has the molecular formula C48H51F8N7O9 and a molecular weight of 1021.96 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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
PubChem CID157179564
Molecular FormulaC48H51F8N7O9
Molecular Weight1021.96 g/mol
Exact Mass1021.36
IUPAC Nametert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C24H26F4N4O4.C24H25F4N3O5/c1-23(2,3)36-22(35)32-12-15(25)9-18(32)19(33)6-4-13-8-17(30-11-16(13)21(29)34)14-5-7-20(31-10-14)24(26,27)28;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/h5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H2,29,34);5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t2*15-,18+/m11/s1
InChIKeyAOKJKBCPNVRUSR-ZJFCGFEMSA-N
XLogP8.82
TPSA225.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.96
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 with MolForge

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Related Compounds

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
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
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]pyrrolidine-2-carbonyl]amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 118008375
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
6-([[(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 118019788
4-([[(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]formamido]methyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 118019794
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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?
The IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 (CID 157179564) is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 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.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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?
The InChIKey is AOKJKBCPNVRUSR-ZJFCGFEMSA-N. The full InChI is InChI=1S/C24H26F4N4O4.C24H25F4N3O5/c1-23(2,3)36-22(35)32-12-15(25)9-18(32)19(33)6-4-13-8-17(30-11-16(13)21(29)34)14-5-7-20(31-10-14)24(26,27)28;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/h5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H2,29,34);5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H,33,34)/t2*15-,18+/m11/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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?
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 has a molecular weight of 1021.96 g/mol, XLogP of 8.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-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 is sourced from PubChem (CID 157179564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).