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

C22H24F5N5O3 — CID 118019829

IUPACtert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C22H24F5N5O3/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/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33)/t16-,21?/m0/s1
InChIKeyBXXGFSAZLWDBDY-BJQOMGFOSA-N
MW501.46 g/mol
LogP3.86
Rot. Bonds5

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

tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019829) has the molecular formula C22H24F5N5O3 and a molecular weight of 501.46 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.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019829
Molecular FormulaC22H24F5N5O3
Molecular Weight501.46 g/mol
Exact Mass501.18
IUPAC Nametert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C22H24F5N5O3/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/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33)/t16-,21?/m0/s1
InChIKeyBXXGFSAZLWDBDY-BJQOMGFOSA-N
XLogP3.86
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019829) is tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
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?
The canonical SMILES for tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(CF)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
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?
The InChIKey is BXXGFSAZLWDBDY-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H24F5N5O3/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/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,29,33)/t16-,21?/m0/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?
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 501.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118019829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).