tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C34H46F3N5O7 — CID 158207018

IUPACtert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3.C11H19NO4/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-7-5-6-8(9(13)14)12(7)10(15)16-11(2,3)4/h6,10-14,18H,5,7-9H2,1-4H3;7-8H,5-6H2,1-4H3,(H,13,14)/t14-,18+;7-,8+/m11/s1
InChIKeyGBPRVQVPGLORJJ-NCWMDGIYSA-N
MW693.76 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158207018) has the molecular formula C34H46F3N5O7 and a molecular weight of 693.76 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158207018
Molecular FormulaC34H46F3N5O7
Molecular Weight693.76 g/mol
Exact Mass693.33
IUPAC Nametert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3.C11H19NO4/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-7-5-6-8(9(13)14)12(7)10(15)16-11(2,3)4/h6,10-14,18H,5,7-9H2,1-4H3;7-8H,5-6H2,1-4H3,(H,13,14)/t14-,18+;7-,8+/m11/s1
InChIKeyGBPRVQVPGLORJJ-NCWMDGIYSA-N
XLogP6.71
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-4-hydroxy-4-methyl-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019922
(2S)-4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439622
tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 122462563
tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate
CID 122490254
Tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123224065
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
CID 140858473
(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858916
Tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144826383
3-Tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
CID 154015795
Tert-butyl 3-[3-[5-bromo-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 157181047
tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 157296600
tert-butyl (2R,3R)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379466

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158207018) is tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.C[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GBPRVQVPGLORJJ-NCWMDGIYSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C11H19NO4/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-7-5-6-8(9(13)14)12(7)10(15)16-11(2,3)4/h6,10-14,18H,5,7-9H2,1-4H3;7-8H,5-6H2,1-4H3,(H,13,14)/t14-,18+;7-,8+/m11/s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 693.76 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158207018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).