tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C23H24F7N5O3 — CID 134249005

IUPACtert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24F7N5O3/c1-11-15(24)6-17(35(11)20(37)38-21(2,3)4)18(36)32-7-12-5-16(31-10-14(12)22(25,26)27)13-8-33-19(34-9-13)23(28,29)30/h5,8-11,15,17H,6-7H2,1-4H3,(H,32,36)/t11-,15-,17-/m1/s1
InChIKeyKNURVJKYRYUMQU-RGYTYGDFSA-N
MW551.46 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134249005) has the molecular formula C23H24F7N5O3 and a molecular weight of 551.46 g/mol. Its IUPAC name is tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID134249005
Molecular FormulaC23H24F7N5O3
Molecular Weight551.46 g/mol
Exact Mass551.18
IUPAC Nametert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24F7N5O3/c1-11-15(24)6-17(35(11)20(37)38-21(2,3)4)18(36)32-7-12-5-16(31-10-14(12)22(25,26)27)13-8-33-19(34-9-13)23(28,29)30/h5,8-11,15,17H,6-7H2,1-4H3,(H,32,36)/t11-,15-,17-/m1/s1
InChIKeyKNURVJKYRYUMQU-RGYTYGDFSA-N
XLogP4.93
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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 (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 159558982
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
tert-butyl 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563867
(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134257433
(2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134249046
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
(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139563998
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is C[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KNURVJKYRYUMQU-RGYTYGDFSA-N. The full InChI is InChI=1S/C23H24F7N5O3/c1-11-15(24)6-17(35(11)20(37)38-21(2,3)4)18(36)32-7-12-5-16(31-10-14(12)22(25,26)27)13-8-33-19(34-9-13)23(28,29)30/h5,8-11,15,17H,6-7H2,1-4H3,(H,32,36)/t11-,15-,17-/m1/s1.
What are the key properties of tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 551.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134249005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).