tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H26F3N5O4 — CID 118019931

IUPACtert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H26F3N5O4/c1-12-7-13(14-9-27-19(28-10-14)22(23,24)25)8-15(29-12)11-26-18(32)17-16(31)5-6-30(17)20(33)34-21(2,3)4/h7-10,16-17,31H,5-6,11H2,1-4H3,(H,26,32)/t16-,17+/m1/s1
InChIKeySNAKJOVAZUIVMH-SJORKVTESA-N
MW481.48 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118019931) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118019931
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H26F3N5O4/c1-12-7-13(14-9-27-19(28-10-14)22(23,24)25)8-15(29-12)11-26-18(32)17-16(31)5-6-30(17)20(33)34-21(2,3)4/h7-10,16-17,31H,5-6,11H2,1-4H3,(H,26,32)/t16-,17+/m1/s1
InChIKeySNAKJOVAZUIVMH-SJORKVTESA-N
XLogP2.85
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118019931) is tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SNAKJOVAZUIVMH-SJORKVTESA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-12-7-13(14-9-27-19(28-10-14)22(23,24)25)8-15(29-12)11-26-18(32)17-16(31)5-6-30(17)20(33)34-21(2,3)4/h7-10,16-17,31H,5-6,11H2,1-4H3,(H,26,32)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118019931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).