tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C33H41F7N6O7 — CID 158081597

IUPACtert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)O
InChIInChI=1S/C22H24F5N5O3.C11H17F2NO4/c1-20(2,3)35-19(34)32-11-21(24,10-23)7-16(32)18(33)29-9-14-6-15(31-12-30-14)13-4-5-17(28-8-13)22(25,26)27;1-10(2,3)18-9(17)14-6-11(13,5-12)4-7(14)8(15)16/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33);7H,4-6H2,1-3H3,(H,15,16)/t16-,21?;7-,11?/m00/s1
InChIKeyFNADITYCUXMGMQ-CNGXQFHWSA-N
MW766.71 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158081597) has the molecular formula C33H41F7N6O7 and a molecular weight of 766.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158081597
Molecular FormulaC33H41F7N6O7
Molecular Weight766.71 g/mol
Exact Mass766.29
IUPAC Nametert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)O
InChIInChI=1S/C22H24F5N5O3.C11H17F2NO4/c1-20(2,3)35-19(34)32-11-21(24,10-23)7-16(32)18(33)29-9-14-6-15(31-12-30-14)13-4-5-17(28-8-13)22(25,26)27;1-10(2,3)18-9(17)14-6-11(13,5-12)4-7(14)8(15)16/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33);7H,4-6H2,1-3H3,(H,15,16)/t16-,21?;7-,11?/m00/s1
InChIKeyFNADITYCUXMGMQ-CNGXQFHWSA-N
XLogP5.62
TPSA164.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158081597) is tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)O.
What is the InChIKey of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FNADITYCUXMGMQ-CNGXQFHWSA-N. The full InChI is InChI=1S/C22H24F5N5O3.C11H17F2NO4/c1-20(2,3)35-19(34)32-11-21(24,10-23)7-16(32)18(33)29-9-14-6-15(31-12-30-14)13-4-5-17(28-8-13)22(25,26)27;1-10(2,3)18-9(17)14-6-11(13,5-12)4-7(14)8(15)16/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33);7H,4-6H2,1-3H3,(H,15,16)/t16-,21?;7-,11?/m00/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 766.71 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158081597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).