tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

C46H52ClF8N5O9 — CID 159549810

IUPACtert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Nc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1
InChIInChI=1S/C24H26F4N2O4.C12H9F3N2O.C10H16FNO4.ClH/c1-24(2,3)34-23(32)30-13-15(25)10-20(30)21(31)9-6-16-11-18(19(26)12-29-16)14-4-7-17(8-5-14)33-22(27)28;13-10-6-17-11(16)5-9(10)7-1-3-8(4-2-7)18-12(14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;/h4-5,7-8,11-12,15,20,22H,6,9-10,13H2,1-3H3;1-6,12H,(H2,16,17);6-7H,4-5H2,1-3H3,(H,13,14);1H/t15-,20+;;6-,7+;/m1.1./s1
InChIKeyUTRZZWASNLFNMX-HZEUCFCMSA-N
MW1006.38 g/mol
LogP10.25
Rot. Bonds11

About tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 159549810) has the molecular formula C46H52ClF8N5O9 and a molecular weight of 1006.38 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID159549810
Molecular FormulaC46H52ClF8N5O9
Molecular Weight1006.38 g/mol
Exact Mass1005.33
IUPAC Nametert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Nc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1
InChIInChI=1S/C24H26F4N2O4.C12H9F3N2O.C10H16FNO4.ClH/c1-24(2,3)34-23(32)30-13-15(25)10-20(30)21(31)9-6-16-11-18(19(26)12-29-16)14-4-7-17(8-5-14)33-22(27)28;13-10-6-17-11(16)5-9(10)7-1-3-8(4-2-7)18-12(14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;/h4-5,7-8,11-12,15,20,22H,6,9-10,13H2,1-3H3;1-6,12H,(H2,16,17);6-7H,4-5H2,1-3H3,(H,13,14);1H/t15-,20+;;6-,7+;/m1.1./s1
InChIKeyUTRZZWASNLFNMX-HZEUCFCMSA-N
XLogP10.25
TPSA183.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.38
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

US20230303513, Example 91
CID 169075831
(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 21349533
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
CID 139549282
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,4-difluorophenyl)-2-methoxy-3-pyridinyl]methylamino]-5-[2-(dimethylamino)-3-pyridinyl]pyrrolidine-2-carboxylic acid
CID 140858704
tert-butyl (2S,4R)-4-fluoro-2-[3-[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine;hydrochloride
CID 160030168
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
CID 160542538
tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 157605889
tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;hydrochloride
CID 157800611
tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158035716
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;5-fluoro-N-(4-fluorophenyl)-4-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylpyridin-2-amine;5-fluoro-N-(4-fluorophenyl)-N-methyl-4-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158198892

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 159549810) is tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Nc1cc(-c2ccc(OC(F)F)cc2)c(F)cn1.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is UTRZZWASNLFNMX-HZEUCFCMSA-N. The full InChI is InChI=1S/C24H26F4N2O4.C12H9F3N2O.C10H16FNO4.ClH/c1-24(2,3)34-23(32)30-13-15(25)10-20(30)21(31)9-6-16-11-18(19(26)12-29-16)14-4-7-17(8-5-14)33-22(27)28;13-10-6-17-11(16)5-9(10)7-1-3-8(4-2-7)18-12(14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;/h4-5,7-8,11-12,15,20,22H,6,9-10,13H2,1-3H3;1-6,12H,(H2,16,17);6-7H,4-5H2,1-3H3,(H,13,14);1H/t15-,20+;;6-,7+;/m1.1./s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 1006.38 g/mol, XLogP of 10.25, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[4-(difluoromethoxy)phenyl]-5-fluoropyridin-2-amine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159549810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).