tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C22H24ClF4N3O3S — CID 158083850

IUPACtert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2Cl)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24ClF4N3O3S/c1-11-14(24)8-16(30(11)20(32)33-21(2,3)4)17(31)6-5-12-7-15(28-9-13(12)23)18-10-29-19(34-18)22(25,26)27/h7,9-11,14,16H,5-6,8H2,1-4H3/t11-,14+,16-/m0/s1
InChIKeyFBOIOHOJARTQQN-PEYYIBSZSA-N
MW521.96 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 158083850) has the molecular formula C22H24ClF4N3O3S and a molecular weight of 521.96 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID158083850
Molecular FormulaC22H24ClF4N3O3S
Molecular Weight521.96 g/mol
Exact Mass521.12
IUPAC Nametert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2Cl)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H24ClF4N3O3S/c1-11-14(24)8-16(30(11)20(32)33-21(2,3)4)17(31)6-5-12-7-15(28-9-13(12)23)18-10-29-19(34-18)22(25,26)27/h7,9-11,14,16H,5-6,8H2,1-4H3/t11-,14+,16-/m0/s1
InChIKeyFBOIOHOJARTQQN-PEYYIBSZSA-N
XLogP6.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 159558982
tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 134249005
[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159858460
tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 122534128
tert-butyl 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563867
tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid
CID 161250627
5-[5-chloro-4-[(1,3-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]-2-pyridinyl]-2-(trifluoromethyl)-1,3-thiazole
CID 162613425
tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 158415896
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 158790233
(2S,4R,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-[2-(4-fluorophenyl)-2-oxoacetyl]-5-methylpyrrolidine-2-carboxamide
CID 139564072
1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 149122002
tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2,5-dichloro-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158489182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 158083850) is tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2Cl)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is FBOIOHOJARTQQN-PEYYIBSZSA-N. The full InChI is InChI=1S/C22H24ClF4N3O3S/c1-11-14(24)8-16(30(11)20(32)33-21(2,3)4)17(31)6-5-12-7-15(28-9-13(12)23)18-10-29-19(34-18)22(25,26)27/h7,9-11,14,16H,5-6,8H2,1-4H3/t11-,14+,16-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 521.96 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 158083850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).