tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H26F3N5O3 — CID 162594787

IUPACtert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C22H26F3N5O3/c1-13-9-26-15(8-16(13)14-10-28-19(29-11-14)22(23,24)25)12-27-18(31)17-6-5-7-30(17)20(32)33-21(2,3)4/h8-11,17H,5-7,12H2,1-4H3,(H,27,31)/t17-/m0/s1
InChIKeyLVDWGYDVIQGNST-KRWDZBQOSA-N
MW465.48 g/mol
LogP3.88
Rot. Bonds4

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

tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162594787) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID162594787
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Nametert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C22H26F3N5O3/c1-13-9-26-15(8-16(13)14-10-28-19(29-11-14)22(23,24)25)12-27-18(31)17-6-5-7-30(17)20(32)33-21(2,3)4/h8-11,17H,5-7,12H2,1-4H3,(H,27,31)/t17-/m0/s1
InChIKeyLVDWGYDVIQGNST-KRWDZBQOSA-N
XLogP3.88
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123269132
tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane
CID 145136614
tert-butyl (2R)-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 94799566
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122262593
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 126721614
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 122580563
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 162594787) is tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cnc(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1-c1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LVDWGYDVIQGNST-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-9-26-15(8-16(13)14-10-28-19(29-11-14)22(23,24)25)12-27-18(31)17-6-5-7-30(17)20(32)33-21(2,3)4/h8-11,17H,5-7,12H2,1-4H3,(H,27,31)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162594787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).